5491384 -OEChem-12242201173D 51 54 0 1 0 0 0 0 0999 V2000 -4.4460 0.6844 0.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0472 -1.1037 1.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4308 -1.8531 -0.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4975 0.9300 -1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 -2.8081 -0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4858 3.4081 0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 -0.8478 0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 2.0482 -0.4006 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 2.9650 0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4984 -2.6705 -0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2630 -1.0469 -0.8300 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6244 0.3905 -0.4552 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1432 -1.5860 0.0602 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3680 1.2594 -0.3613 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9807 -0.5977 0.1512 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6912 2.6687 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7337 -0.7757 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 0.4268 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 -1.6467 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -0.1076 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 0.7616 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -1.3118 1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 0.2458 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0803 0.6535 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -0.6239 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 1.5225 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 1.8163 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4496 0.8217 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3356 -1.7435 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7038 -1.5797 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2593 -0.2999 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9859 -1.1119 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1672 0.3928 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5269 -1.8138 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8723 1.3437 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 -0.5332 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3723 3.1862 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1355 2.6554 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2199 -2.7463 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0206 0.9424 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3708 -3.4583 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 2.9388 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1461 1.1471 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -2.5848 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 1.6999 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -2.0038 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 2.3752 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 -2.7414 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3256 -0.1710 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3839 2.7474 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4144 -2.3742 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 8 28 1 0 0 0 0 8 50 1 0 0 0 0 9 27 2 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 31 49 1 0 0 0 0 M END > 5491384 > 0.8 > 4 11 73 41 40 29 22 106 32 74 120 109 62 26 103 110 69 118 66 17 44 28 50 12 3 80 64 95 68 119 86 114 107 39 58 76 79 18 1 89 125 117 85 122 127 88 8 10 128 51 46 113 34 13 65 115 27 77 5 45 75 57 92 6 100 111 2 87 102 82 14 93 7 31 23 33 9 84 55 105 38 121 42 49 53 70 60 71 67 81 47 48 97 83 56 37 91 52 43 30 101 126 35 123 59 129 108 61 104 99 63 20 94 124 25 21 96 36 90 54 112 15 16 98 116 24 19 72 78 > 44 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.03 21 -0.15 22 -0.15 23 0.05 24 0.09 25 0.08 26 -0.14 27 0.47 28 0.08 29 -0.15 3 -0.68 30 0.08 31 -0.15 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 6 -0.68 7 -0.16 8 -0.53 9 -0.57 > 5.2 > 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings 6 24 25 28 29 30 31 rings 6 7 23 24 25 26 27 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > 12 > 0053CAB800000004 > 102.6995 > 91.444 > 10 15 11241971469229721971 10029044 110 16226912076684351492 10454371 7 18410575059489958925 10595046 47 18410008836697156819 10670039 82 18334853892745042193 10815517 723 17894632517774050733 10835480 77 18335423517272891704 10917259 69 18050288064057662760 11315181 36 18273498988089115009 11408170 132 18334305245613024452 11719270 70 17918275333876377102 12082328 90 18343018891899315727 13690498 29 18128809923774501783 13885169 127 18412262805105258060 14931854 50 18337094702170070189 14933364 13 18409450293032079877 15064981 113 17986656109733429757 15082195 135 18115599282739565820 15183329 4 18408039585122016923 15276724 80 18042398037419861749 15419008 42 17843686551779238557 15475509 35 13901366802437717620 1577012 14 17895185581318787419 21236236 1 18409450276337676409 21267235 1 18336547209904018003 21279426 13 18335141981649310568 21315763 28 18411981360188108751 221357 26 18408604756343760680 23198884 109 18410011035952410347 23559900 14 18340484568541008736 3004659 81 18335138692004983818 335352 9 18335707131480698566 3633792 109 18410576175922402096 397830 11 12108086512060167381 4073 2 18041565835856306690 4098825 35 18411981347181835557 4340502 62 10231757778152807176 504579 68 18335411362351517799 531348 171 18343865520147969103 59755656 215 18113337483982993570 9831232 110 18129389207467574726 99344 41 18340767053283829126 > 579.27 24.26 2.88 0.93 0.09 1.05 0.06 -0.84 -8.88 -0.62 -0.11 -0.65 -0.26 0.28 > 1271.494 > 309.3 > 2 5 10 $$$$