64662758 -OEChem-03282410303D 34 34 0 1 0 0 0 0 0999 V2000 0.4394 -1.3485 -0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1106 0.8321 0.4171 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 0.4179 -1.6237 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 2.6798 -0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4378 2.0549 0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 -0.7647 0.3645 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2429 -1.8686 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 -2.6325 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 0.2233 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 -1.1317 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 0.1694 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 -2.2128 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 0.3894 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 1.7746 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0870 -1.9927 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 -0.6918 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 2.3560 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2638 1.7459 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -0.2160 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 -2.5813 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -1.4521 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7451 -1.9891 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -3.0836 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -3.4421 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 0.9920 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3506 -3.2283 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 1.2682 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 2.5757 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 -2.8346 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 -0.5417 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 3.0819 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 1.5640 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 2.8501 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 3.5908 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 9 2 0 0 0 0 4 18 1 0 0 0 0 4 34 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 64662758 > 0.8 > 1 28 45 128 18 40 130 132 92 9 81 39 101 7 124 54 35 113 52 77 34 4 80 129 44 12 23 55 111 76 97 108 82 13 84 59 42 8 79 37 19 73 30 91 74 36 105 41 109 94 56 21 47 85 43 104 31 25 87 98 135 96 119 125 78 69 127 70 99 63 5 24 126 51 110 121 10 38 137 26 50 75 114 53 90 107 106 115 32 33 72 120 133 116 95 61 58 68 102 134 71 15 46 103 16 123 14 60 66 62 131 67 3 122 49 65 48 88 6 117 64 86 11 100 118 93 57 2 89 17 22 20 83 112 27 29 136 > 20 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 0.09 14 0.28 15 -0.15 16 -0.15 18 0.63 2 -0.43 25 0.15 26 0.15 29 0.15 3 -0.57 30 0.15 34 0.5 4 -0.65 5 -0.57 6 0.34 9 0.66 > 7 > 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 hydrophobe 3 4 5 18 anion 6 10 11 12 13 15 16 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03DAACE600000001 > 43.7527 > 35.588 > 10382601 240 17822001000652274000 10465860 228 18334296453123488974 10498660 4 18412829083732699997 10608611 8 18411982438130025903 10670039 82 18189628296867928980 11715629 250 18411703213811059062 12173636 292 18410012118078525447 12251169 10 18044377128216781531 12346645 44 18336824311870707218 12403260 363 18124020244584988689 12507560 40 18409733953978521067 12596602 18 17025419265861561488 12788726 201 16669946186287027266 13140716 1 18262799558186365387 13965767 371 17896878746883134221 14123255 52 18341047514589579480 14178342 30 18187085113081142902 14466204 15 18340195397769296488 15209294 21 18335135431940319424 15442244 35 18263923241847937026 15536298 74 18409731755356172686 1741750 31 18341897380953196697 17834072 32 18340208488412629425 201361 129 18407755946014551882 20510252 161 18341619230698028155 20645477 56 18336551534118206013 20671657 1 18265056821008436454 21501502 16 18410289194724206295 21524375 3 18123189005368161199 22094290 62 18191867825321348979 23402539 116 18053657264095375630 23557571 272 18199762486185794436 23558518 356 18259708912689819043 23559900 14 18199746947548427498 3524813 1 17986668370989853440 474 4 17676494985721801766 5104073 3 18335144159340148635 7097593 13 17826220805356703067 7364860 26 18411983546785827038 74978 22 18337955567185237887 7832392 63 18335987488821452430 9981440 41 18263921201986255690 > 341.08 8.77 3.21 0.87 3.4 0.3 -0.1 5.59 1.47 0.33 0.35 0.58 0 0.2 > 697.873 > 197.1 > 2 5 10 $$$$