11693686 -OEChem-09272320552D 149152 0 1 0 0 0 0 0999 V2000 5.4641 -7.1212 0.0000 O 0 4 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8962 2.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9788 3.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4436 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.1212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.1212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7372 3.4666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.3788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2846 2.8996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -5.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -5.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 -6.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -5.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -6.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -1.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 0.3788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1192 3.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 4.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 4.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6883 3.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4314 3.8267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 0.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2235 4.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3825 3.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9667 5.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5904 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5414 2.2305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 1.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7494 1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0062 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7587 6.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9177 5.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2141 -0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0552 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5019 7.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6609 5.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4529 6.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2356 2.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9298 2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8809 2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2389 3.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6208 1.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 4.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 5.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -4.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -4.0386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -4.0386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.7289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -6.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 -5.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -5.0012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -6.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1401 -7.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -6.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -5.0012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -5.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -6.2412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -6.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 -7.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -6.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.0136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -1.7038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.4614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4806 2.5973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 0.6888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5528 3.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8092 2.9296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4930 5.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8218 4.5465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0347 4.5465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3634 5.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.6888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5603 3.2202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -0.1582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 0.6888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4842 0.9157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 -1.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 -1.1212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.6888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8950 5.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6487 4.5726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8432 3.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1296 2.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1311 2.0389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0779 0.7266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3242 1.4846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8773 1.1897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1691 6.6437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0466 4.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1557 3.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6077 -0.5238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3430 -1.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8206 -0.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2467 1.4819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4655 1.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8636 0.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3730 7.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2505 5.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9137 7.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.7962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6893 2.0520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4706 2.4501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0725 3.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8285 3.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4305 4.4914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6492 4.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0312 2.1912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4292 1.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2105 1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 4.5688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 4.5688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 6.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 6.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 6.9988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 26 2 0 0 0 0 3 32 2 0 0 0 0 4 38 2 0 0 0 0 5 39 2 0 0 0 0 6 48 1 0 0 0 0 6 59 1 0 0 0 0 7 48 2 0 0 0 0 8 58 1 0 0 0 0 8 60 1 0 0 0 0 9 58 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 26 1 0 0 0 0 11 87 1 0 0 0 0 27 12 1 6 0 0 0 12 32 1 0 0 0 0 12 91 1 0 0 0 0 13 30 1 0 0 0 0 13 35 1 0 0 0 0 13 39 1 0 0 0 0 31 14 1 1 0 0 0 14 38 1 0 0 0 0 14105 1 0 0 0 0 15 37 1 0 0 0 0 15 48 1 0 0 0 0 15113 1 0 0 0 0 47 16 1 1 0 0 0 16 58 1 0 0 0 0 16124 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 23 78 1 0 0 0 0 23 79 1 0 0 0 0 23 80 1 0 0 0 0 24 81 1 0 0 0 0 24 82 1 0 0 0 0 24 83 1 0 0 0 0 25 84 1 0 0 0 0 25 85 1 0 0 0 0 25 86 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 88 1 0 0 0 0 28 29 1 0 0 0 0 28 89 1 0 0 0 0 28 90 1 0 0 0 0 29 37 1 0 0 0 0 29 92 1 0 0 0 0 29 93 1 0 0 0 0 30 33 1 0 0 0 0 30 38 1 6 0 0 0 30 94 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 31 95 1 0 0 0 0 33 34 1 0 0 0 0 33 96 1 0 0 0 0 33 97 1 0 0 0 0 34 35 1 0 0 0 0 34 98 1 0 0 0 0 34 99 1 0 0 0 0 35100 1 0 0 0 0 35101 1 0 0 0 0 36 41 1 0 0 0 0 36 42 1 0 0 0 0 36102 1 0 0 0 0 37103 1 0 0 0 0 37104 1 0 0 0 0 39 40 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 1 0 0 0 40106 1 0 0 0 0 41107 1 0 0 0 0 41108 1 0 0 0 0 41109 1 0 0 0 0 42110 1 0 0 0 0 42111 1 0 0 0 0 42112 1 0 0 0 0 43 45 1 0 0 0 0 43114 1 0 0 0 0 43115 1 0 0 0 0 44 46 2 0 0 0 0 44116 1 0 0 0 0 45 51 2 0 0 0 0 45 52 1 0 0 0 0 46 47 1 0 0 0 0 46117 1 0 0 0 0 47 49 1 0 0 0 0 47118 1 0 0 0 0 49 50 1 0 0 0 0 49119 1 0 0 0 0 49120 1 0 0 0 0 50 53 1 0 0 0 0 50 54 1 0 0 0 0 50121 1 0 0 0 0 51 55 1 0 0 0 0 51122 1 0 0 0 0 52 56 2 0 0 0 0 52123 1 0 0 0 0 53125 1 0 0 0 0 53126 1 0 0 0 0 53127 1 0 0 0 0 54128 1 0 0 0 0 54129 1 0 0 0 0 54130 1 0 0 0 0 55 57 2 0 0 0 0 55131 1 0 0 0 0 56 57 1 0 0 0 0 56132 1 0 0 0 0 57133 1 0 0 0 0 59 61 1 0 0 0 0 59134 1 0 0 0 0 59135 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 0 0 0 0 60 64 1 0 0 0 0 61 65 2 0 0 0 0 61 66 1 0 0 0 0 62136 1 0 0 0 0 62137 1 0 0 0 0 62138 1 0 0 0 0 63139 1 0 0 0 0 63140 1 0 0 0 0 63141 1 0 0 0 0 64142 1 0 0 0 0 64143 1 0 0 0 0 64144 1 0 0 0 0 65 67 1 0 0 0 0 65145 1 0 0 0 0 66 68 2 0 0 0 0 66146 1 0 0 0 0 67 69 2 0 0 0 0 67147 1 0 0 0 0 68 69 1 0 0 0 0 68148 1 0 0 0 0 69149 1 0 0 0 0 M RAD 1 1 2 M END > 11693686 > 1 > 1700 > 9 > 5 > 24 > AAADcfB/vAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABQAAAHgAUAAAADezhmAYyCIPQBACIAiFSGACCAAAgAAAoiIGICIkIZjKA8TicMAAk1gGIqAeYyeCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > InChI=1S/C53H80N7O9/c1-35(2)30-40(56-50(66)69-51(5,6)7)27-26-39(31-37-20-14-12-15-21-37)48(64)59-29-19-25-43(59)46(62)58-44(36(3)4)47(63)57-42(24-18-28-54-49(65)68-34-38-22-16-13-17-23-38)45(61)55-41-32-52(8,9)60(67)53(10,11)33-41/h12-17,20-23,26-27,35-36,39-44H,18-19,24-25,28-34H2,1-11H3,(H,54,65)(H,55,61)(H,56,66)(H,57,63)(H,58,62)/b27-26+/t39-,40-,42+,43+,44+/m1/s1 > VDQKIDYOPUMJGQ-VQPCLXHQSA-N > 7.8 > 958.60175215 > C53H80N7O9 > 959.2 > CC(C)CC(C=CC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)NC(CCCNC(=O)OCC3=CC=CC=C3)C(=O)NC4CC(N(C(C4)(C)C)[O])(C)C)NC(=O)OC(C)(C)C > CC(C)C[C@@H](/C=C/[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCC3=CC=CC=C3)C(=O)NC4CC(N(C(C4)(C)C)[O])(C)C)NC(=O)OC(C)(C)C > 189 > 958.60175215 > 0 > 69 > 5 > 0 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 27 12 6 31 14 5 47 16 5 30 38 6 40 44 5 45 51 8 45 52 8 51 55 8 52 56 8 55 57 8 56 57 8 61 65 8 61 66 8 65 67 8 66 68 8 67 69 8 68 69 8 $$$$