46889691 -OEChem-05042411113D 72 75 0 1 0 0 0 0 0999 V2000 0.7917 -1.9828 1.5010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5167 2.0400 -2.3014 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4941 -0.0700 -2.8257 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9682 0.6802 -1.4227 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 -2.3273 2.7574 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0445 -2.5622 2.3327 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 -3.3117 0.9293 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 -0.6488 2.3949 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 1.9476 2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 0.2676 -0.4111 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 1.8270 0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 1.5671 -0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 -0.9574 0.2710 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2007 -1.4914 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2683 -0.4196 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4467 1.3277 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6890 0.7660 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1455 -0.6913 1.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 0.5968 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9584 2.3855 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.3730 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -0.0601 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 1.1952 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 1.9476 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 1.2908 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 2.0948 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 3.7617 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 2.6321 2.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 -1.0587 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 0.0571 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 1.5292 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 1.5725 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 -0.9380 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7099 0.5342 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7187 -0.6995 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 -1.9736 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 -1.0880 -2.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6529 0.7882 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8461 -2.2574 1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -2.9182 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 -2.0324 -2.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9926 -2.9476 -1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 -1.7583 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6144 -2.3319 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9304 -1.8880 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6498 -0.0911 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1174 -0.8353 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7200 1.8218 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 2.0964 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4278 0.4489 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4455 1.5529 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6703 0.2484 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7142 -1.5072 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 -1.3404 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 3.0951 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0357 -0.4906 3.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 4.2377 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 3.7847 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 4.4343 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 1.7726 3.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 2.8746 2.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 3.4740 3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 -0.1419 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8410 2.4811 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 2.4913 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 1.5258 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 0.7128 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4123 -1.4756 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 -0.3963 -3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 -3.6393 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -2.0576 -3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 -3.6830 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 39 1 0 0 0 0 7 39 1 0 0 0 0 8 18 1 0 0 0 0 8 56 1 0 0 0 0 9 24 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 19 2 0 0 0 0 11 26 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 32 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 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 55 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 36 1 0 0 0 0 29 37 2 0 0 0 0 30 33 1 0 0 0 0 30 63 1 0 0 0 0 31 34 2 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 35 2 0 0 0 0 33 39 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 35 68 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 37 69 1 0 0 0 0 40 42 1 0 0 0 0 40 70 1 0 0 0 0 41 42 2 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 M END > 46889691 > 1.2 > 1 49 44 16 77 67 59 46 41 32 52 61 76 63 71 5 55 9 24 75 33 64 56 60 23 18 58 50 12 42 74 47 53 70 54 39 2 78 69 65 57 25 66 48 26 7 30 17 19 35 79 28 15 20 31 43 8 73 62 21 37 22 14 68 3 38 40 45 51 6 10 29 13 4 34 11 27 36 72 > 45 1 -0.18 10 -0.84 11 -0.62 12 -0.48 13 0.37 16 0.37 18 0.28 19 0.41 2 -0.34 20 0.2 21 -0.15 23 0.12 24 0.57 25 -0.14 26 0.16 3 -0.34 30 -0.15 31 -0.15 32 0.3 33 -0.14 34 -0.14 35 -0.15 36 0.18 37 -0.15 38 1.16 39 1.16 4 -0.34 40 -0.15 41 -0.15 42 -0.15 5 -0.34 54 0.15 55 0.15 56 0.4 6 -0.34 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.34 70 0.15 71 0.15 72 0.15 8 -0.68 9 -0.57 > 10.2 > 9 1 8 acceptor 1 8 donor 1 9 acceptor 3 10 11 19 cation 3 20 27 28 hydrophobe 6 10 13 14 15 16 17 rings 6 11 19 21 22 23 26 rings 6 25 30 31 33 34 35 rings 6 29 36 37 40 41 42 rings > 42 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 02CB7ADB00000001 > 154.07 > 45.671 > 10032420 55 18197194998161165937 10930396 42 17913453996994765512 11007060 377 17561079233264605104 11135926 11 18335990778819174715 11513181 2 17416134879702602743 11578080 2 16806434808686378127 12106331 60 18342462521355763408 12128747 34 18187372043009471186 12422481 6 18059873782458651266 131258 38 17327460731622925250 13383668 90 17167865265967863983 13811026 1 18410292536456357762 14040222 275 16056332721549030816 15131766 46 16952835001954737124 15324884 4 18051395551951319785 15328829 1 18263376927173214228 21796203 349 17842868734240044473 23559900 14 18335699494000880481 3383291 50 17846776304714351950 392239 28 18129400317808711259 469060 322 17203892950769419481 57527295 17 18200015241929656293 57527358 35 17169565210060541165 57527452 28 17060334141969209365 6009941 240 17894349986298389102 70634741 139 17969233389786525368 77296 10 17749680695891107828 9896288 288 17488196901857288521 > 795.89 17.09 3.56 2.59 24.49 0.11 0.46 -0.53 -3.11 -3.32 0.7 -3.09 -0.97 0.76 > 1712.676 > 443.4 > 2 5 10 $$$$