20923125 -OEChem-04262417553D 53 56 0 0 0 0 0 0 0999 V2000 -3.4990 1.6202 -1.0496 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 -0.4861 1.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 1.7536 -0.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8693 2.7451 -1.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 2.6166 -1.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 -0.0878 2.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9941 1.4689 0.9673 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 0.2518 -2.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.8732 0.5767 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 2.1374 1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 1.4432 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 1.1568 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 1.7995 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 1.7852 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 0.1577 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 0.8847 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 0.4455 1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 0.4442 2.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 0.0834 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 -0.1797 -2.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 -0.1985 2.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -1.1975 -1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 0.7320 -1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 -2.2634 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 -1.0754 -1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2448 -0.2518 -1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 -3.0851 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 -1.0141 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 -3.2071 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 -2.0192 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3561 -1.4931 1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 -4.0940 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 2.1792 2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 3.1725 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 2.5775 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 0.1580 3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1836 -0.4299 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 -0.6246 -3.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 0.6920 -2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 -0.9646 2.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 1.3399 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2336 -2.3867 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 -0.2528 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8945 -0.4261 -2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 -1.7848 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1314 -4.0348 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 -1.9207 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 -2.3267 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 -1.0741 3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 -1.8995 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 -4.9135 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -3.6442 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 -4.5067 1.4964 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 12 1 0 0 0 0 2 15 1 0 0 0 0 2 31 1 0 0 0 0 5 14 2 0 0 0 0 6 17 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 8 37 1 0 0 0 0 9 19 1 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 29 1 0 0 0 0 24 42 1 0 0 0 0 25 30 2 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 20923125 > 1.2 > 5 94 90 78 135 162 63 159 109 124 121 41 164 128 18 43 151 139 142 143 150 93 47 89 32 157 34 147 129 145 86 138 30 119 80 24 153 42 81 100 16 112 123 45 75 22 134 27 148 95 126 110 50 69 33 158 97 44 141 108 91 56 146 67 84 40 160 149 122 83 166 54 17 163 37 99 118 59 8 92 156 28 73 130 71 154 127 87 120 105 152 136 70 77 39 165 11 55 64 133 61 114 2 60 38 74 140 29 15 103 52 68 117 6 57 102 25 161 88 12 66 31 137 65 113 85 155 96 21 4 46 48 9 125 144 82 35 131 58 23 20 107 10 116 98 115 72 79 7 36 49 101 111 76 26 104 51 13 106 62 3 53 132 1 19 14 > 43 1 1.45 10 0.44 11 -0.14 12 -0.01 13 -0.15 14 0.54 15 0.08 16 0.09 17 0.54 18 -0.15 19 0.4 2 -0.36 20 0.5 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 0.16 29 -0.15 3 -0.65 30 -0.15 31 0.28 32 0.14 35 0.15 36 0.15 37 0.42 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.42 8 -0.91 9 -0.62 > 7.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 5 7 14 16 17 19 rings 6 11 12 13 15 18 21 rings 6 22 24 25 27 29 30 rings 6 9 16 19 23 26 28 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 013F42F500000005 > 74.6263 > 55.957 > 10764073 3 17914924112856068835 11578080 2 17972057855064924657 12422481 6 17128484183209674723 12553582 1 17846509127456993880 12592029 89 18269822165191993377 12597179 24 18189053097698855425 131258 38 16691609880626368219 133893 2 17836097675274237635 14251751 93 18334582347347247202 14251757 17 17130684223807135301 14279260 333 16082199690433016874 21792965 302 17686911926756536204 2818148 4 17980777239274926102 3298306 158 18339917109219864921 35225 105 18189913061182893922 392239 28 18126878038536208547 404807 14 13465676411045946260 469060 322 17469604469463654689 57527585 103 18128837376234825959 > 618.1 9.03 3.46 2.57 7.02 2.62 -0.15 -1.01 1.98 -1.28 0 -1.13 -0.37 0.64 > 1344.538 > 340.1 > 2 5 10 $$$$