21599928 -OEChem-09272321103D 104108 0 1 0 0 0 0 0999 V2000 -3.2966 -0.3430 -0.5883 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 3.3100 -0.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1729 4.6406 0.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 -2.5797 -0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 -1.0701 0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5050 -3.8500 -0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 -5.6430 0.5579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4335 -4.2151 -0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 0.6612 -0.1558 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0755 2.2284 -0.1649 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5589 0.3474 -1.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2608 2.7368 0.5427 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8091 1.1113 -0.6038 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4777 1.9428 -0.1041 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9684 -0.0393 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 3.0107 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 0.4080 0.0441 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5933 2.6229 -0.6361 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1252 -1.0897 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 2.5084 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 0.5204 -1.4041 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4380 4.2524 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -0.9514 -1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5977 0.1253 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 0.6831 -2.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 2.5999 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9384 4.0422 -0.0406 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7995 4.8216 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3510 2.1968 1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0132 1.8947 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 0.6121 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 -1.6046 0.0510 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3672 1.3350 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 0.0673 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9547 -2.0011 -0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7368 0.0631 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 -3.4128 0.4056 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7596 -3.8639 0.0710 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1785 -4.4018 -0.1294 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1019 -1.3300 1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -4.7789 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 -2.1665 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2365 -3.5303 1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8160 -1.8715 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 2.4963 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 0.8561 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 2.1296 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 -1.1181 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 0.1334 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 2.8794 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 4.0885 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 0.1691 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 2.9749 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 -1.5123 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 -1.7856 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 1.0226 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 4.4206 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 4.8460 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 -1.6937 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5942 -1.1692 -2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -0.9434 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 0.6435 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 0.2020 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5033 -0.0143 -3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 0.5969 -3.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 1.6947 -2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 1.6670 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 2.6681 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 3.3952 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 4.1887 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 4.8715 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 5.8678 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2122 1.1385 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 2.7866 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4149 2.4159 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2529 0.8708 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7075 1.9277 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9578 2.4456 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 3.2980 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -1.5325 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1987 4.6653 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2991 1.4893 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6074 0.7643 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0149 2.3238 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6492 -0.4334 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 -1.9264 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5858 0.5487 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5410 0.6563 2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2335 -3.4181 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 -3.7647 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3719 -4.5928 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5044 -1.1189 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5606 -1.6791 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -5.7774 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 -4.8731 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6334 -4.7528 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1360 -5.4849 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 -3.3494 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6273 -3.7128 2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9958 -4.3088 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2872 -3.6372 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8813 -1.8641 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5749 -0.9085 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6465 -2.6399 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 32 1 0 0 0 0 2 18 1 0 0 0 0 2 79 1 0 0 0 0 3 27 1 0 0 0 0 3 81 1 0 0 0 0 4 32 1 0 0 0 0 4 38 1 0 0 0 0 5 35 1 0 0 0 0 5 92 1 0 0 0 0 6 37 1 0 0 0 0 6 96 1 0 0 0 0 7 39 1 0 0 0 0 7 97 1 0 0 0 0 8 41 1 0 0 0 0 8 98 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 12 26 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 23 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 27 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 21 31 1 0 0 0 0 21 56 1 0 0 0 0 22 28 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 28 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 32 80 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 36 1 0 0 0 0 34 85 1 0 0 0 0 35 37 1 0 0 0 0 35 86 1 0 0 0 0 36 40 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 39 1 0 0 0 0 37 89 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 38 90 1 0 0 0 0 39 91 1 0 0 0 0 40 42 2 0 0 0 0 40 93 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0 M END > 21599928 > 1.2 > 1 18 17 8 13 19 5 6 15 11 4 12 14 2 9 10 7 16 3 > 34 1 -0.56 17 0.28 18 0.28 2 -0.68 21 0.14 27 0.28 3 -0.68 31 -0.28 32 0.56 33 0.14 34 -0.29 35 0.28 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.56 40 -0.29 41 0.28 42 -0.28 43 0.14 44 0.14 5 -0.68 6 -0.68 7 -0.68 79 0.4 8 -0.68 81 0.4 85 0.15 92 0.4 93 0.15 96 0.4 97 0.4 98 0.4 > 9.4 > 22 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 3 20 29 30 hydrophobe 3 42 43 44 hydrophobe 5 11 13 19 21 23 rings 6 12 14 20 22 27 28 rings 6 4 32 35 37 38 39 rings 6 9 10 11 13 16 18 rings 6 9 10 12 14 15 17 rings > 44 > 15 > 0 > 1 > 0 > 0 > 1 > 1 > 014996B800000001 > 185.331 > 111.794 > 10050765 1 18410856607650269348 10290309 65 18124051030974168757 10305334 12 18266454317847341814 10319926 262 18271806766811353558 10622 236 18261107517666235470 11136131 41 17404576066379668057 12202916 173 18131059416952788237 12788726 201 18263654007353803802 13782708 43 18114176497106581198 14068700 675 18263927803166086884 14725015 67 18341327902882029243 15320294 125 18187365368049518039 15320467 1 18340215171445182183 15324884 4 17273436996976049964 15400415 2 17979083678153089101 15439362 3 17760648062929059093 15927050 60 18197225742053554871 18603816 31 18115020789245869168 19611394 137 18201714051085889376 21639891 77 18131348613721937048 23522609 53 17824289063118212764 23559900 14 17765434640950651939 3383291 50 18339929203963990561 3504750 166 18408318865438945942 3886686 26 18052255094971030954 4616759 239 17775004527506446777 4756088 132 17403173098439398798 5104073 3 18201441419426053808 6058803 2 18188789330772931124 6691757 9 18268991985983067577 6695519 79 15841555158970171542 9896288 288 18270116808016382634 9961470 85 18052819152440523702 > 858.54 18.79 7.56 1.55 37.63 5.4 0.03 13.86 -6.6 -13.86 -1.31 2.2 -0.19 -3.05 > 1787.679 > 485.2 > 2 5 10 $$$$