70036558 -OEChem-04262422193D 86 89 0 1 0 0 0 0 0999 V2000 1.7199 4.7804 -2.9379 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -0.6449 -0.3585 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 -0.9246 2.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -2.8113 -0.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 0.8155 -0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 -2.5512 -2.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9933 2.3487 1.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7645 -2.3344 3.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0376 0.0282 0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9144 0.8479 0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 -0.6750 -1.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 -2.4174 -0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 -0.5372 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0336 -0.9577 -1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3145 -1.2810 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 0.6564 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -1.4715 -1.3201 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3183 -0.9013 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 0.9860 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 0.4865 0.0786 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0327 1.2289 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 -1.7229 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 -2.7828 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.3249 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 1.4148 -2.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 2.5013 -1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 2.6845 -3.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 3.2208 -2.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 1.4483 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -2.5723 -1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 1.9739 2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 2.2205 1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6772 -1.5293 3.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 2.7462 2.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 2.8695 2.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5465 -1.0611 4.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 -2.2018 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1055 1.6368 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9342 -2.1237 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 -2.0671 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7194 3.1565 2.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3032 -1.9109 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0115 -1.8543 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8419 -1.7763 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3055 -1.5488 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6925 -0.0828 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5477 1.3649 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4737 -0.5507 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 -2.0430 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 -2.3649 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -1.0253 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 -1.0081 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7092 -0.4019 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9490 -0.6027 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4409 -1.9811 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 1.5381 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4441 1.3072 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7550 1.3037 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 0.0960 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 -3.3172 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 -3.4515 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 1.0367 -3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 2.9624 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9602 3.2340 -3.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 1.8893 2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 3.2517 3.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -2.4502 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 3.4854 3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 -1.3270 4.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2336 -1.5504 5.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 0.0196 4.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 1.2119 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 2.6694 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 1.6177 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 -2.2163 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 -2.1236 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7671 3.1466 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 4.2002 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 2.7370 3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9402 -1.8492 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4182 -1.7481 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8567 -2.0416 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6403 -2.0009 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0828 1.9256 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3744 1.8623 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6250 1.3130 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 22 2 0 0 0 0 5 29 1 0 0 0 0 5 38 1 0 0 0 0 6 30 2 0 0 0 0 7 32 1 0 0 0 0 7 41 1 0 0 0 0 8 33 2 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 46 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 30 1 0 0 0 0 12 37 1 0 0 0 0 12 67 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 21 2 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 59 1 0 0 0 0 21 26 1 0 0 0 0 23 30 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 62 1 0 0 0 0 26 28 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 29 32 1 0 0 0 0 31 34 2 0 0 0 0 31 65 1 0 0 0 0 32 35 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 42 1 0 0 0 0 39 75 1 0 0 0 0 40 43 2 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 47 84 1 0 0 0 0 47 85 1 0 0 0 0 47 86 1 0 0 0 0 M END > 70036558 > 1.4 > 4 56 17 27 28 37 20 21 7 68 49 9 25 12 59 69 44 24 39 23 64 46 13 50 66 29 60 54 26 70 16 34 33 40 42 22 31 43 14 41 36 72 63 53 51 30 52 48 62 65 58 73 71 35 67 61 19 8 11 6 47 10 55 57 45 38 5 18 32 3 1 15 2 > 55 1 -0.18 10 -0.57 11 -0.48 12 -0.55 14 0.3 15 0.28 16 0.12 17 0.34 2 -0.56 20 0.57 21 -0.14 22 0.57 23 0.06 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 0.08 3 -0.43 30 0.57 31 -0.15 32 0.08 33 0.66 34 -0.15 35 -0.15 36 0.06 37 0.12 38 0.28 39 -0.15 4 -0.57 40 -0.15 41 0.28 42 -0.15 43 -0.15 44 -0.14 45 0.2 46 0.66 47 0.28 5 -0.36 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.37 68 0.15 7 -0.36 75 0.15 76 0.15 8 -0.57 80 0.15 81 0.15 9 -0.43 > 15.8 > 13 1 10 acceptor 1 12 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 13 18 19 hydrophobe 6 16 21 25 26 27 28 rings 6 24 29 31 32 34 35 rings 6 37 39 40 42 43 44 rings 7 2 11 16 17 20 21 22 rings > 47 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 042CAC4E00000004 > 168.9467 > 66.011 > 12788726 201 17914643715071552996 13560911 43 18186805760303560333 15968369 153 17275101709172590569 19319366 153 18196945567692767246 21344244 181 13623529034954018458 21814621 53 17314480730985080518 24771293 8 17130970109578563722 25223398 141 18410567362966846717 3552219 110 18336531782359989736 58260988 647 16081638981819820370 > 906.32 19.46 4.56 3.75 29.79 3.12 -2.92 -7.77 -6.99 -0.56 1.31 -6.4 1.22 -6 > 1919.702 > 505.8 > 2 5 10 $$$$