60943 -OEChem-03282422193D 68 72 0 1 0 0 0 0 0999 V2000 2.5517 0.1640 2.8966 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 5.5444 0.8238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -0.5784 -2.3621 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 0.7276 2.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 -0.0890 -1.7903 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 -1.7965 -2.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 0.1084 -3.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -2.6706 -2.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 -3.3173 1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5645 -1.7840 1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 0.5263 -1.4543 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2310 -1.6744 -0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 -2.6976 -1.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 -0.0006 -0.2753 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5993 1.1936 0.7235 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4607 2.1456 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -0.5797 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 -1.8815 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9668 1.7296 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -2.6574 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 -2.8828 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -3.6906 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 1.8086 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9123 3.3188 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8839 2.4985 -1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2305 -2.4458 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -0.9419 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 1.3961 1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 2.8068 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 4.0830 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 3.6784 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 1.9817 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5919 3.3925 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -1.9972 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 -0.1727 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 2.9800 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 -2.2836 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 -0.4590 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 -1.5145 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -3.0185 2.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7203 -0.9504 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 -0.7736 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 -0.9345 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -3.0881 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 -2.1649 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 -2.3642 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 -3.5286 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 -4.4668 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 -4.1777 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 3.6339 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 2.2555 -2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 0.6145 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 3.1421 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0661 4.2880 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9314 1.6704 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 4.1654 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 -2.6202 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 0.6307 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1307 -2.4910 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 -3.0881 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5108 3.4349 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5875 0.1750 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 -2.6333 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2454 -2.2914 3.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -3.9425 3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4797 0.0902 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2401 -1.0450 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4112 -1.3054 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 30 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 4 15 1 0 0 0 0 4 52 1 0 0 0 0 5 17 2 0 0 0 0 8 26 2 0 0 0 0 9 37 1 0 0 0 0 9 40 1 0 0 0 0 10 39 1 0 0 0 0 10 41 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 26 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 18 43 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 24 30 2 0 0 0 0 24 50 1 0 0 0 0 25 31 2 0 0 0 0 25 51 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 54 1 0 0 0 0 32 36 1 0 0 0 0 32 55 1 0 0 0 0 33 36 2 0 0 0 0 33 56 1 0 0 0 0 34 37 1 0 0 0 0 34 57 1 0 0 0 0 35 38 2 0 0 0 0 35 58 1 0 0 0 0 36 61 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 M END > 60943 > 1.2 > 1 37 16 7 25 26 19 31 41 18 38 28 40 12 39 33 36 23 35 17 10 8 27 9 6 21 24 13 11 4 34 29 5 32 15 3 20 30 22 14 2 > 52 1 -0.18 10 -0.36 11 -0.69 12 -0.66 13 -0.8 14 0.42 15 0.57 16 -0.14 17 0.57 18 0.36 19 0.2 2 -0.18 20 0.3 23 -0.14 24 -0.15 25 -0.15 26 0.57 27 -0.01 28 0.18 29 -0.15 3 1.45 30 0.18 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 0.08 4 -0.68 40 0.28 41 0.28 5 -0.57 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.65 60 0.37 61 0.15 62 0.15 7 -0.65 8 -0.57 9 -0.36 > 9.6 > 14 1 10 acceptor 1 13 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 11 14 15 16 19 rings 5 12 18 20 21 22 rings 6 16 19 24 25 30 31 rings 6 23 28 29 32 33 36 rings 6 27 34 35 37 38 39 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0000EE0F00000001 > 155.2023 > 71.159 > 10006869 2 18202003218486332541 10032420 55 18042699316575741898 10190108 129 18336282217904143648 10369192 42 17901666291541842764 10439779 11 17975698608342002227 11135609 12 18410851045218721856 12058002 1 17604728783767185188 12156800 1 17901644004819115019 12422481 6 18060133245411289857 12608794 3 18126586534794375115 12633046 712 17972869259748830798 12786520 15 17846231006485627449 12788726 201 18263930930082197867 13965767 371 17489019469846036923 14020679 6 17979636736716939873 14790565 3 17834953448732386916 14955137 171 17979081814015482581 15264996 19 17975154058112554009 15420108 30 17845372326870400463 16112460 7 18200602380780744977 17349148 13 11964207637538406780 20028762 73 17333646579772212678 20764821 26 18192411168928866930 21421861 104 18342170085886153400 23559900 14 18113617889069690967 354706 132 17971206841950470870 3737641 26 18411418444615615769 392239 28 18337658819742653378 57527358 35 15649823476559864628 > 795.32 9.93 6.16 2.58 4.13 4.69 0.44 -5.68 -3.09 -0.44 -1.69 0.38 -1.12 2.86 > 1716.269 > 440.7 > 2 5 10 $$$$