70036057 -OEChem-03282406273D 78 80 0 1 0 0 0 0 0999 V2000 1.0656 1.1455 -5.0455 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4781 -0.5428 -3.3385 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -0.6290 1.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 0.5172 2.8190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 -2.9344 1.9504 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 2.2313 -0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 -4.0279 1.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5766 4.8005 0.7428 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 -0.4645 2.7777 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2779 -0.8190 1.5326 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 -1.7227 0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 -1.7059 1.1042 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7203 -0.8835 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 -2.0349 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1193 -2.0116 0.7825 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0887 -0.9746 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 0.2021 -0.0797 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1705 -0.5246 2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 -0.1528 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 -2.2596 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 0.3557 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1839 -1.3538 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7475 -2.7597 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 1.6201 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -1.0740 -2.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 0.4834 -2.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1746 -2.9316 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -0.4267 -3.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 0.3480 -3.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 2.5681 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 1.9690 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1566 -1.5755 0.6437 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5886 3.8650 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6688 3.2659 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 -0.8428 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 4.2140 1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 -1.4820 -1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0671 -0.9402 1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 2.9619 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 6.1019 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 -1.5756 -4.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 -2.8961 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 -2.4222 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 -2.2720 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 0.1001 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2338 -1.3960 2.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 -0.2110 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 0.1233 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 1.1529 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 0.7920 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5901 -1.6429 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8289 -0.5651 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2648 -2.2216 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7762 -2.2511 2.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 -3.7727 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -1.6973 -2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2428 1.1098 -2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 -0.5529 -4.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5487 0.6869 3.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 1.2421 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 -0.8537 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 -2.5874 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 3.5334 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9048 0.1981 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.8040 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 5.1999 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2968 -1.5070 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 -2.5100 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 3.7965 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 3.3243 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 2.2940 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 6.7157 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 6.5781 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0562 6.0832 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0417 -0.0408 3.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 -1.1422 -5.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8155 -2.5845 -4.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -1.6241 -3.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 37 1 0 0 0 0 2 41 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 59 1 0 0 0 0 5 20 2 0 0 0 0 6 30 1 0 0 0 0 6 39 1 0 0 0 0 7 27 2 0 0 0 0 8 33 1 0 0 0 0 8 40 1 0 0 0 0 9 38 1 0 0 0 0 9 75 1 0 0 0 0 10 38 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 27 1 0 0 0 0 12 32 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 60 1 0 0 0 0 32 35 1 0 0 0 0 32 38 1 0 0 0 0 32 62 1 0 0 0 0 33 36 2 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 35 37 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 M END > 70036057 > 1.4 > 2 6 8 10 9 11 13 5 12 18 16 4 14 3 17 7 15 1 > 46 1 -0.18 10 -0.57 11 -0.48 12 -0.73 14 0.3 15 0.34 16 0.12 17 0.57 18 0.28 19 -0.14 2 -0.46 20 0.57 23 0.06 24 -0.14 25 -0.15 26 -0.15 27 0.57 28 -0.15 29 0.18 3 -0.56 30 0.08 31 -0.15 32 0.36 33 0.08 34 -0.15 36 -0.15 37 0.23 38 0.66 39 0.28 4 -0.68 40 0.28 41 0.23 5 -0.57 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.36 60 0.15 61 0.37 63 0.15 66 0.15 7 -0.57 75 0.5 8 -0.36 9 -0.65 > 14.8 > 16 1 10 acceptor 1 12 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 41 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 21 22 hydrophobe 3 9 10 38 anion 6 16 19 25 26 28 29 rings 6 24 30 31 33 34 36 rings 7 3 11 15 16 17 19 20 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 042CAA5900000002 > 148.4929 > 81.277 > 11578080 2 17751629077787451996 12422481 6 17561079211473328840 12655364 131 16905487934675622936 12786520 15 18201173147310341549 12788726 201 18120688801351041503 13165054 411 17824268326420365996 14040222 75 17982184322897821033 14068700 675 18114753719700875342 15219462 58 18123732189871751338 19319366 153 17830721064105515741 20764821 26 18190463963794844971 22223350 30 17753058473090190659 23419403 2 17900235775310973966 27425 322 17623565342196771332 3493558 16 17895754131609486996 3552219 110 17967536792369508816 392239 28 18337656607950391522 469060 322 17702642454820855166 57527293 21 17561357353787773638 653340 110 18194407692965646985 > 792.56 9.32 5.58 4.38 0.51 10 -6.69 -6.31 5.03 -3.09 3.64 -0.64 -1.56 0.28 > 1636.233 > 458.6 > 2 5 10 $$$$