71296117 -OEChem-04252403133D 66 67 0 1 0 0 0 0 0999 V2000 -3.0028 1.3457 0.3499 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 -2.8907 -0.6467 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 0.9967 -0.9661 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1085 1.8592 1.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8222 -1.5048 -0.4297 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5347 -0.0973 1.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1570 0.9904 0.3161 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 0.0363 1.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7984 0.2403 0.1541 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3293 1.7004 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 -0.6360 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2210 0.1339 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3546 2.5911 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7492 2.3943 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -0.9641 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6054 -1.8134 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 -2.1132 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 -0.8843 0.0957 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0749 -2.3197 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3097 2.5336 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7881 3.8336 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 -2.7530 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 -2.4709 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 4.8597 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 -2.7888 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -2.2939 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 -2.9299 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 -2.4349 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0581 -0.7681 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 6.1476 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8330 -0.1164 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3654 1.8022 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1871 2.0545 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3216 -1.5809 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 -0.1506 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5701 -0.9021 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2315 0.3931 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0570 3.6415 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3712 2.3594 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4675 2.9921 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7798 2.7591 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8696 -1.5019 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 -0.0424 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0868 0.8959 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0783 -2.7561 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 -1.3003 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -1.1543 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 -2.6771 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4504 -0.5753 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 -2.6535 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 -3.0102 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7542 2.7066 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0595 2.0877 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 0.0306 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 4.2468 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 3.6375 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3487 5.0844 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 4.4463 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -2.9263 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 -2.0547 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -3.1765 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 -2.3162 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 5.9615 -2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2172 6.8678 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6203 6.6042 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7777 -1.4281 -0.2210 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 20 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 5 29 1 0 0 0 0 5 66 1 0 0 0 0 6 29 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 44 1 0 0 0 0 8 18 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 30 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 26 28 2 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > 71296117 > 1.4 > 1 99 135 125 66 116 36 79 91 110 117 64 19 47 9 102 30 123 101 67 136 37 18 46 22 39 34 84 49 128 100 10 94 90 104 140 97 28 126 120 92 95 137 59 21 78 115 69 4 96 65 55 6 87 57 98 70 35 11 108 106 29 139 89 13 15 114 45 63 103 51 58 130 77 134 26 88 105 85 132 3 111 107 141 41 138 118 43 86 56 53 71 31 7 16 68 60 54 124 74 61 112 76 127 131 14 27 93 119 121 129 24 5 109 8 52 82 20 38 40 2 12 113 81 142 72 73 25 133 42 50 80 44 122 32 83 62 48 23 33 17 75 > 28 1 1.33 12 0.27 14 0.27 17 0.28 18 0.42 19 0.14 2 -0.36 20 0.11 22 0.08 23 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.66 3 -0.65 4 -0.65 44 0.36 5 -0.65 54 0.42 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 66 0.5 7 -0.9 8 -0.91 > 15.2 > 12 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 3 5 6 29 anion 6 22 23 25 26 27 28 rings 6 7 9 10 12 13 14 rings > 30 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 043FE47500000001 > 40.2223 > 60.972 > 10625338 131 18412539887190340104 10864689 126 18195252118629222444 10883706 163 18334010635813913036 11621639 148 18338808909649021187 11621639 254 18271796965326829965 13726171 33 18268435637884633937 13911987 19 17060627697983008931 14394314 77 18271534121744825433 15276724 80 18413950590119834582 15419008 145 18261944194960720928 15604295 49 17986386914501384560 19053607 189 18196637524253786440 20058555 10 18412826889526086024 23191077 185 18339633465232903106 2838139 119 18340204081475763462 44249763 50 17631438129393846506 57527585 21 16556776349152542481 > 581.93 24.72 6.56 1.12 57.89 10.38 -0.04 20.6 2.56 -11.25 -2.36 -0.78 -0.08 2.68 > 1154.299 > 344.8 > 2 5 10 $$$$