137530033 -OEChem-09272321133D 77 82 0 1 0 0 0 0 0999 V2000 2.3377 -5.9847 -0.7866 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -0.0640 -1.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 -2.2201 -0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 2.9906 -2.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4156 0.9979 -0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 -3.8621 1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 0.7879 1.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2434 -0.7079 -2.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 -0.0532 -0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 -0.3696 -1.3438 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9942 0.1155 -0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 1.8585 -0.2090 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9733 0.6959 -0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9053 -0.2085 1.1327 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4130 1.4607 -0.5303 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7877 0.6834 2.4304 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9369 2.6699 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 2.7789 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -1.2747 1.0104 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7536 1.8126 2.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 -0.0572 -0.5446 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2886 1.4478 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 2.8078 -1.0226 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3291 -0.7938 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 -1.0456 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 2.1517 -1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 -0.1015 3.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 -0.2557 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 0.3315 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -0.9160 -1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 -3.4858 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 -1.1131 -2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 -4.3340 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8638 0.3156 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5702 -0.3340 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3501 0.3329 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2980 0.7148 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7264 0.1639 1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6221 0.9278 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0506 0.3768 1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9984 0.7589 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 1.9018 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7598 1.1856 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 3.4494 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 3.2160 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 3.7974 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 2.3806 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -1.8238 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 2.4599 3.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 1.4447 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 -0.5412 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 3.5809 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 -0.2020 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 -1.6865 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5304 -1.5158 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 -1.8582 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0546 -0.4386 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 3.2293 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 2.0600 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 1.7237 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 -0.7669 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -0.5481 3.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6463 0.5676 4.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 -0.8927 3.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 3.6520 -2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1509 0.0214 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 1.4261 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 -1.3376 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 -0.7918 -3.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 -2.1734 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -3.9232 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0317 -4.3811 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 0.8826 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0210 -0.1597 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3593 1.2312 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3454 0.2394 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0295 0.9247 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 13 1 0 0 0 0 2 61 1 0 0 0 0 3 19 1 0 0 0 0 3 31 1 0 0 0 0 4 23 1 0 0 0 0 4 65 1 0 0 0 0 5 22 2 0 0 0 0 6 31 2 0 0 0 0 7 34 2 0 0 0 0 8 35 2 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 34 1 0 0 0 0 10 32 1 0 0 0 0 10 35 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 15 21 1 0 0 0 0 15 26 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 27 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 31 33 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 73 1 0 0 0 0 38 40 2 0 0 0 0 38 74 1 0 0 0 0 39 41 2 0 0 0 0 39 75 1 0 0 0 0 40 41 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 M END > 137530033 > 1 > 1 4 6 5 7 3 2 8 > 38 1 -0.29 10 -0.36 11 -0.24 13 0.34 19 0.28 2 -0.68 21 0.14 22 0.45 23 0.34 28 -0.28 29 0.44 3 -0.43 30 -0.29 31 0.66 32 0.44 33 0.35 34 0.69 35 0.69 36 0.12 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 5 -0.57 6 -0.57 61 0.4 65 0.4 68 0.15 7 -0.57 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.57 9 -0.36 > 7.2 > 14 1 2 acceptor 1 2 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 12 13 18 22 23 rings 5 9 10 11 34 35 rings 6 12 13 14 16 17 20 rings 6 36 37 38 39 40 41 rings 6 9 10 28 29 30 32 rings 7 12 13 14 15 19 21 24 rings > 41 > 8 > 0 > 0 > 0 > 0 > 1 > -1 > 08328AB100000001 > 159.5394 > 72.061 > 10010297 198 18267319637566138868 10165383 225 18334862753563221892 10554248 39 17916293949856779125 10674148 151 18131359648500508284 10952577 141 17244167113230380388 11115154 58 17346333596038207736 11135926 11 18409441514082101679 11181472 205 18337679590774546597 11421498 54 18343025458952193592 11621639 336 18129953260563271152 117089 54 16882420889320328266 11828532 37 16271362040974899453 1200032 147 18042127703915773228 12047536 79 17749101159233231037 12128747 34 18115025200230627245 12160290 23 17542198600160916598 12166972 35 12679195928956144876 12236239 1 18272086140636654453 12516196 113 15140679198633021485 13533116 47 18342456994207866955 13726171 33 17971760127932264596 13751561 76 17676492709157624802 13782708 43 16588020217749235537 14118638 360 18201726103043722577 14840074 17 18343305886057162421 15001296 14 17489579117407900153 15064986 96 18114187431782034986 15183329 4 17346884455716648161 15297060 5 18341895255482429402 15392192 104 18260839245672440771 1577012 14 18271805769909761053 19301679 30 18187644635777385973 19319366 153 18343303669537396478 1979834 28 18336255782596279146 20505436 4 18202006572507397991 20511986 3 17845355765349750429 21716022 299 17983035370778242182 21792964 463 18267606662063550913 22899556 56 16766717408624949466 255183 451 18055079752969428390 27425 322 17631156675511943568 3178227 256 18186795873373195738 3383291 50 13407082526950513857 394071 54 18187087252038017173 397830 11 17821736070126931747 4093350 32 18260268551070019545 4144715 1 18187656743959989545 4340502 62 15647045006655508664 4516262 110 18413107290154980701 513532 50 16272209695799650224 5951187 136 16486966336642687256 70251023 43 18122631544177800446 86090 222 17677907729653131851 9962374 69 18270950238258245511 > 789.6 20.13 4.24 2.5 52.58 7.82 1.13 -8.97 4.26 -9.59 -1.43 -1.01 -0.64 -2.03 > 1708.064 > 429.3 > 2 5 10 $$$$