70134007 -OEChem-03282422023D 50 53 0 0 0 0 0 0 0999 V2000 4.4368 2.9872 -1.4731 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 -0.1741 -0.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 2.0746 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1781 -1.1705 2.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 0.5935 -0.5912 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4183 -2.6805 -1.4928 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 -1.6627 -1.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -0.3774 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 -1.5213 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 -0.5178 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 -0.2232 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 0.8293 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4444 0.9027 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5636 -1.4196 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 0.6950 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 -1.0616 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5237 -0.4475 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 -0.2865 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -2.6882 -1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 1.7505 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7654 -0.2127 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5738 0.3685 1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6834 -0.6929 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1930 1.8244 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6156 0.8428 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7837 0.9393 2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8934 -0.1222 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3502 2.9787 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9435 0.6938 1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 -2.2213 2.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 1.7207 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 -2.2932 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 1.4518 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6045 -1.2672 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 -2.0191 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -1.0784 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 -3.6250 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6763 0.5692 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6568 -1.3252 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8677 2.6403 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 0.9054 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8226 1.5753 2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7964 -0.3128 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 3.8612 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 2.5165 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 3.2928 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8856 1.1384 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 -1.8424 3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 -2.8124 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7538 -2.8953 3.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 28 1 0 0 0 0 4 21 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 19 2 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 29 2 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 70134007 > 1.2 > 1 26 69 64 30 54 2 77 5 21 68 63 32 22 49 37 44 12 43 15 51 53 29 35 9 55 79 48 76 58 39 20 71 60 18 61 41 17 14 73 36 67 70 74 19 56 75 7 78 65 28 47 23 46 27 38 6 25 34 33 80 45 72 52 40 50 62 42 57 11 16 24 66 31 59 3 4 8 10 13 > 41 1 -0.18 10 0.41 11 0.08 12 -0.15 13 0.08 14 -0.15 15 0.1 16 0.42 17 -0.14 18 -0.15 19 0.47 2 -0.36 20 0.18 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 5 -0.6 6 -0.62 7 -0.62 9 0.31 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 5 7 10 cation 3 6 7 19 cation 6 15 18 20 21 24 25 rings 6 17 22 23 26 27 29 rings 6 6 7 8 9 10 19 rings 6 8 9 11 12 13 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042E28F700000001 > 129.0391 > 50.923 > 10 15 18410293622576551401 10165383 225 18060422443161042340 10670039 82 12535359969573540091 10906281 52 18266475350312246631 11135609 127 11527649896527195410 13533116 47 17603865611509846064 13540713 4 18123470471332737045 13583140 156 17604689119996927510 1361 4 12758590611515420985 13668630 136 14273454773416476483 13782708 43 15502369036914257297 14068700 675 12107780817969012431 14294032 229 17989198265704024685 14790565 3 18127423451905940893 15392192 104 18272377507108144495 15419008 91 14852152009849299351 15475509 35 17023177189996142362 15721738 202 17604139342423353912 15849732 13 14117800236930830329 16994733 274 15410883076677138842 18222031 100 12973882602878453310 19377110 9 18343300349252986833 2026 5 15140678090689475481 20505436 4 18117846714897688382 20511986 3 17917431965982374827 20554085 129 17060335232348089366 21033648 29 16128078045477795218 21150785 3 11743839166576868121 21781055 127 17774736303157555248 21792934 111 18338518522229743997 21814621 53 16516228687638738549 22149856 69 18058188180205144785 22224240 67 18202282528572276415 23569914 2 14977113486041096555 24771293 8 18202005447700732413 3411729 13 18059864939005022463 3918712 181 17561083617857029337 392239 28 18259984885797274459 4066623 53 11167944641472575610 4073 2 18342750637154448831 4093350 32 16128382536625232318 44249763 50 15410599407135494359 5104073 3 18196092144942624091 5385378 56 17988925540193231406 5758199 1 17917715716685090991 9689198 14 15051737486769262985 9831232 110 14923934622727085298 > 586.7 21.42 2.7 1.97 20.2 0.55 -0.95 4.14 -15.21 -3.29 1.07 -1.13 -0.85 -2.33 > 1275.967 > 321 > 2 5 10 $$$$