56237666 -OEChem-04252412133D 55 56 0 0 0 0 0 0 0999 V2000 -5.4057 -1.5933 0.7182 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4822 0.4526 -0.5537 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7302 -1.0311 0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0675 -2.4771 1.8115 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 3.0959 -1.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2095 2.1870 2.3344 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7439 3.6939 0.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 -0.3207 0.6651 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2312 1.5319 -0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1242 2.6627 1.1788 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8276 -0.7510 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5427 0.7532 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 0.4541 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6327 1.9483 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9891 -2.4122 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 2.1931 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 1.7820 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8655 -3.6219 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -3.4794 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -1.9829 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 2.3977 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 0.7760 -1.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -1.3001 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 1.0010 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2922 2.0071 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 0.3854 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9187 -4.1354 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.2165 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 -1.1618 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6398 -1.5108 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5827 1.0839 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3676 0.3765 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 0.8543 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 0.1486 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8019 2.7219 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 2.3887 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1125 -1.7096 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9522 -2.7495 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5915 -4.1147 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9216 -3.3395 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7617 -4.3509 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0165 -3.5793 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1903 -1.8745 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -1.4839 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 3.1818 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 0.2916 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 -1.7678 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 -1.3840 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 -0.3917 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4893 -4.0874 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8197 -5.1879 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5002 -3.6303 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1439 -4.0301 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6871 -3.9263 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 -5.2982 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 5 16 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 56237666 > 1.2 > 1 100 138 52 16 117 56 113 108 128 60 130 81 30 109 57 98 93 21 101 89 63 107 36 125 105 91 67 80 84 116 95 102 99 25 65 50 48 131 92 94 120 54 104 46 27 134 31 115 118 68 72 41 61 124 34 135 47 121 139 87 74 24 133 137 140 112 122 18 129 136 14 73 123 90 44 29 111 13 28 78 22 64 141 23 35 38 119 88 66 114 43 20 126 10 62 3 39 12 79 40 49 97 127 8 70 53 75 132 58 7 85 76 51 96 45 4 103 11 106 5 2 110 86 82 59 71 6 26 33 9 77 37 55 19 15 69 32 42 83 17 > 26 1 1.33 10 0.91 11 0.36 12 0.36 13 0.3 14 0.3 15 0.11 16 0.54 17 0.09 2 -0.33 21 -0.15 22 -0.15 23 0.23 24 0.1 25 0.13 26 -0.15 3 -0.65 4 -0.65 45 0.15 46 0.15 49 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.85 9 -0.66 > 10.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 3 19 27 28 hydrophobe 4 2 19 20 23 hydrophobe 6 17 21 22 24 25 26 rings 6 8 9 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035A1E6200000001 > 65.3913 > 50.867 > 10571361 74 18057033838640928927 117089 54 18124604072491578718 11796584 16 17899410892735096836 11963148 33 18125434460835000062 12107183 9 18199483068952502529 12633257 1 17203333342163202933 13533116 47 18410014372488151018 13782708 43 18411419513904002452 13885169 86 10159699097034921119 13911852 28 18409450279973202246 13955234 65 18199747110926321608 14251764 30 18338795594749386474 14341114 328 15912501232731053133 14950920 106 17846503642704343625 15019793 15 18339921648674269094 15183329 4 15647598073920349853 15475509 35 18413671327277836016 17492 89 18411697707663030953 18393751 57 17622986303332997488 19315092 285 18060142088791150818 21130935 74 18339087107375683715 23559900 14 18260265214002269796 23569943 247 18335425630397243995 312425 54 18059021691406989473 316301 35 18410295826084723934 32027 91 18339635651058961599 376196 1 9439103344393083028 50009960 94 18188470412260745290 5104073 3 17988931071789342569 5718773 13 18408323263554451023 613672 6 17897159346166213713 7808743 9 10519695657861335429 7970288 3 18265054824424066183 8863177 126 18411135814704035790 9980921 52 17986650732076621183 > 539.64 16.97 5.6 1.43 1.12 3.57 0.18 23.64 2.66 -5.51 0.14 0.17 -0.41 1 > 1073.564 > 322.9 > 2 5 10 $$$$