19686834 -OEChem-05132417253D 48 50 0 0 0 0 0 0 0999 V2000 -1.9196 -0.3866 -1.6635 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 3.8265 -0.9289 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9943 0.5536 -1.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -0.3435 1.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4352 -0.5951 1.7435 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 1.2394 2.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 1.5833 -0.5709 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0913 1.0278 -0.2865 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9197 1.5843 0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 0.5623 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 1.8186 -1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 0.8115 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6558 2.0779 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 2.2217 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 0.3237 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 -0.7125 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 0.4095 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 -0.2531 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1013 -1.6221 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9651 -1.4301 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -2.0639 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 -2.7159 -2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 -2.5571 1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 0.2107 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2046 -1.4718 2.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 -3.9070 -2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1978 -0.1920 2.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -0.4062 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 0.5281 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 2.6145 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 0.8959 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -0.0276 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 1.7200 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 2.1535 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 3.0268 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 2.1618 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7793 -2.1094 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 -2.6266 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7364 -2.3585 -3.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 -3.0675 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4528 -3.5760 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4006 -1.3423 3.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 -3.6132 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -4.6982 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5922 -4.3215 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5612 -0.1706 3.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6511 0.7880 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9935 -0.9256 3.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 16 1 0 0 0 0 4 25 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 24 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 19686834 > 1 > 1 89 17 62 51 103 119 3 26 80 38 34 58 41 29 49 36 11 60 28 88 42 105 102 117 87 20 48 112 68 82 4 45 76 91 113 30 33 59 14 32 43 61 65 69 95 100 85 107 64 39 9 77 21 10 96 118 52 98 104 56 92 84 37 109 73 57 16 101 81 44 19 90 75 8 25 7 12 35 94 24 54 78 47 27 74 86 63 2 108 116 6 106 71 22 115 46 50 5 114 13 83 66 67 55 111 23 120 18 99 15 40 110 72 31 93 97 70 79 53 > 31 1 -0.08 10 0.3 11 0.3 12 0.3 13 0.3 14 0.5 15 0.71 16 0.05 17 0.1 18 -0.09 19 -0.14 2 -0.38 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 0.81 25 -0.01 27 0.28 3 -0.57 36 0.37 37 0.15 38 0.15 4 -0.28 41 0.15 42 0.15 5 -0.43 6 -0.57 7 -0.66 8 -0.66 9 -0.49 > 9.2 > 9 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 9 donor 5 1 17 18 19 20 rings 5 4 16 21 23 25 rings 6 7 8 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 012C65B200000001 > 74.4015 > 45.672 > 10319688 67 17132120152440881307 10319926 262 16917074377295830415 10928967 22 18408877426353080750 11135926 11 17751361896847329612 11370993 144 16559030476289882214 11991303 11 17315630686978070197 12422481 6 18199755747429566703 12553582 1 18334573581108285356 12633257 1 17775283871846873304 13103583 49 18131346436183625046 14251764 30 17313111868972933483 14480069 147 17603584088988185402 14840074 17 18411702062623056847 14844126 61 18265314132472928569 14848178 5 18264464270736542766 14848178 96 10879983692929184370 15537594 2 18336271214508816782 16728300 4 18334021562706228931 17492 89 17968942972946178896 1813 80 18333457542599433076 19303781 99 17750784455907003474 19377110 9 18409726284021719824 193927 3 18040151782308832496 20554085 129 16916513537147259019 20693207 138 15936410069573358017 20764821 26 18187369882287909018 21033648 29 17346050961299118945 21133410 221 16826694208472876778 22393880 68 14996550781662040696 235170 7 15140957357425415962 23598288 3 18189050902338194925 2838139 119 13470138311336667841 312425 54 17489582342975986754 3459 110 15480958328691336502 34797466 226 14707501333503041879 44062 13 17531799126541806884 46194498 28 15358270397669354654 463206 1 18263350537987097070 5104073 3 17846212323293215050 7064713 232 17847061073319107174 7970288 3 18041002855648132531 > 524.93 13.68 3.68 2.62 6.26 0.27 -0.83 8.25 -9.75 -0.46 2.47 -2.69 1.45 -3.98 > 1086.576 > 302.6 > 2 5 10 $$$$