11541511 -OEChem-05122404013D 89 94 0 1 0 0 0 0 0999 V2000 3.4418 0.8062 1.5083 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 -2.0349 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 0.4542 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0583 1.6597 0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0545 -1.6517 0.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -4.0540 -0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1966 0.9604 2.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2471 0.7985 1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4261 -0.9642 -0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8624 0.3440 0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3605 0.7497 0.3415 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6274 0.9345 -0.9393 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5963 0.6050 -0.9944 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9016 1.1431 -0.9068 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4319 1.1014 0.5671 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9317 0.0721 -1.0056 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8168 0.6915 -2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 1.2102 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -1.1754 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 0.0045 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 -1.3389 -0.5899 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8787 -0.1152 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 0.2429 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 2.4417 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 1.1813 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 2.6115 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 0.4304 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7001 0.2221 -0.2424 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1102 0.5573 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1347 1.4414 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3891 0.2813 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 -3.3990 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6347 0.9824 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -0.3492 0.8636 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8852 0.3480 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -3.9957 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1132 0.3622 0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1256 -1.6456 -0.5509 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3912 -1.0373 0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3545 -3.0883 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2688 2.2120 1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 1.8180 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -0.4756 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 1.9855 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2771 0.0087 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 1.1709 -3.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 -0.3757 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 0.9750 -3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 2.3014 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 -1.6508 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -1.6726 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -1.0075 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 0.5393 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 -1.8969 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 -0.2216 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -1.0352 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 0.4162 -2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 -0.8145 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 3.0228 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4408 2.8219 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 2.6769 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 2.2059 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 1.0167 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 3.0138 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 2.7090 -2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 3.2625 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -0.2803 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 1.4237 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -0.8177 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2304 1.7481 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 2.4068 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 0.9622 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8464 -0.3001 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 -0.5112 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6035 1.3680 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1473 -0.1787 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -5.0848 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4412 -3.6321 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2559 -3.7380 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9504 1.0417 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8187 -1.0748 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7616 -1.6736 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4305 -3.5112 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1351 -3.1592 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6364 -3.7174 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1050 -0.4143 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1914 2.4886 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2746 2.6957 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4284 2.5739 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 70 1 0 0 0 0 2 21 1 0 0 0 0 2 32 1 0 0 0 0 3 28 1 0 0 0 0 3 34 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 38 1 0 0 0 0 6 32 2 0 0 0 0 7 33 2 0 0 0 0 8 37 1 0 0 0 0 8 41 1 0 0 0 0 9 39 1 0 0 0 0 9 86 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 29 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 28 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 31 73 1 0 0 0 0 32 36 1 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 35 37 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 39 1 0 0 0 0 37 80 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 M END > 11541511 > 1.2 > 1 19 29 25 21 32 24 4 2 23 12 10 11 13 31 15 17 18 27 7 16 22 20 28 8 9 6 30 5 33 3 26 14 > 27 1 -0.68 10 0.28 16 0.14 2 -0.43 21 0.28 28 0.28 29 -0.28 3 -0.56 30 0.42 31 -0.14 32 0.66 33 0.71 34 0.56 36 0.06 37 0.28 38 0.28 39 0.28 4 -0.43 41 0.28 5 -0.56 6 -0.57 7 -0.57 70 0.4 73 0.15 8 -0.56 86 0.4 9 -0.68 > 9.8 > 15 1 1 acceptor 1 1 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 5 10 12 16 19 21 rings 5 4 29 30 31 33 rings 6 10 11 12 13 17 18 rings 6 11 13 14 15 20 22 rings 6 14 15 23 25 27 28 rings 6 5 34 35 37 38 39 rings > 41 > 13 > 0 > 0 > 0 > 0 > 1 > 1 > 00B01C0700000001 > 144.7927 > 76.377 > 10 15 16988846085932075749 10533779 47 18115887226194746939 11135926 11 16805317808800917371 11331351 85 18333737893028325181 11607047 141 16773800248288541254 11828532 37 15502668129957988524 11991303 11 12613048213922545449 12522641 33 18259989301545900522 12728208 25 18410570687545522283 13383668 1 17458612390904556514 1361 4 18413389834536603158 13782708 43 18339360760262237270 13811026 1 17603580816017039199 13835254 42 18335984147933911060 13914758 101 11169903987765498557 14118638 360 18271531914210405352 15183329 4 16298382488178439117 15840311 113 17275107271688580128 19301679 30 18335700478212555132 19315958 150 18408610261853465922 19841028 212 18411420566572709466 2026 5 16516233043120400306 20771845 171 17894642444608834478 21130935 74 18339079281359707578 21792961 116 14634860960560465865 21792965 169 11458711547672091790 22149856 69 18411702050291802584 23569917 315 16008743568574532256 335507 130 18113057156152785317 4066623 53 14490474192711994382 4112364 45 16845006939731859640 4149490 64 18411131408395196666 4340502 62 18343016701924813582 5104073 3 18269552737704277032 6081469 158 14129050422351331428 6698420 124 10879993584233359205 9937071 3 18040722472431781035 9962374 69 18115304617796105885 > 790.94 29.68 3.06 1.83 42.56 3.77 -0.04 6.02 10.37 -3.89 -0.41 -0.37 -0.62 -1.97 > 1686.674 > 435.9 > 2 5 10 $$$$