2392210 -OEChem-05032418343D 58 61 0 0 0 0 0 0 0999 V2000 -3.8947 1.7604 -1.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 0.4135 -2.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 -5.5739 -0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 1.7421 0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 0.6387 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 -0.4361 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 1.3615 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 0.0180 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 -1.7569 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 0.6564 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 3.0446 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7502 0.6451 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9986 1.0727 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 2.3653 2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1636 0.9418 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5384 1.3846 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2041 0.2933 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 3.9869 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5713 3.6236 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -2.1308 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 -2.6655 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 1.4888 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 1.2048 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 0.9533 -2.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 1.4792 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 1.2278 -2.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9469 -0.1656 2.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -3.4136 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -3.9483 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 -4.3224 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 -5.8894 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 -0.5678 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 3.2594 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7173 1.4526 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2526 -0.2242 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0526 0.2836 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4764 1.9533 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1367 2.1083 2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 2.2117 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0862 0.4846 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7150 1.1654 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2415 -0.5028 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 5.0110 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 4.4027 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 -1.4364 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -2.3898 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 1.2171 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2168 0.7526 -3.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 1.7076 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 1.2361 -3.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4800 -1.0580 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9551 0.6190 2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9847 -0.4106 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 -3.6382 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 -4.6518 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 -5.8527 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 -5.2605 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 -6.9227 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 10 2 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 32 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 11 18 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 2 0 0 0 0 14 38 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 27 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 28 1 0 0 0 0 20 45 1 0 0 0 0 21 29 2 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 2392210 > 1 > 1 10 62 15 21 43 30 44 16 38 35 6 31 8 37 29 9 54 48 47 46 60 55 19 42 56 50 36 45 17 40 3 41 59 32 22 28 63 23 33 53 14 58 51 4 2 24 7 34 52 18 13 20 26 49 12 5 39 57 61 27 11 25 > 40 1 -0.36 10 0.57 11 -0.18 14 -0.11 15 0.09 16 0.28 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 32 0.15 33 0.15 38 0.15 4 0.33 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.24 50 0.15 54 0.15 55 0.15 6 -0.05 7 -0.2 8 -0.15 9 0.05 > 9 > 9 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 cation 5 4 5 6 7 8 rings 6 15 22 23 24 25 26 rings 6 4 7 11 14 18 19 rings 6 9 20 21 28 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0024809200000001 > 99.6484 > 45.774 > 10165383 225 18334584572800300428 11443803 9 17242479293903239052 1200032 147 17203333346416400656 12035758 1 18192967389401349930 12422481 6 17968374645298038489 12522641 24 18271531884445990193 12788726 201 17035282022907594524 13004483 165 17038358447772503562 13533116 47 18339369557104092353 13583140 156 18123454008623598677 13692114 37 18338232773075291170 13835254 42 17330268884857536306 13955234 65 18341609265814595721 14863182 85 18334017159589413910 15324884 4 17172044437410083700 15419008 42 17533479168394402591 15475509 35 18265906765578056079 17138139 8 16974709815241961046 17909252 39 18119256069286638323 19319366 153 18201707466563414105 1979834 28 18260274044823580445 20505436 4 17632008745199331372 20587220 17 18341895161436208467 21049683 271 18265057930043331524 21057603 308 15669858025959163709 21133410 38 18343014524366800135 21197605 99 18261117421929834067 22149856 69 18262256443426002865 23845131 108 18267568290339599784 3178227 256 18339635656097721248 4066623 53 8718557081895154711 4144715 1 18045778984432253125 4340502 62 18411135870349167729 57527358 35 15263351771427031618 653340 110 18122057877779393547 86090 222 17969516905036667515 9777508 108 18051119582737099216 > 615.38 14.51 6.68 2.02 48.14 12.67 -0.67 -11.04 11.38 -7.96 0.88 0.39 -1.16 2.38 > 1339.812 > 337.8 > 2 5 10 $$$$