69382676 -OEChem-05072409323D 46 48 0 1 0 0 0 0 0999 V2000 6.3526 1.7545 1.7406 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 -0.0993 -2.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 0.0325 -0.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 0.6520 -1.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 0.5908 0.5683 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -6.1048 1.3533 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -0.3949 -1.3305 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5603 -1.9321 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 -2.5302 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6672 0.2836 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 -4.0586 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 1.2357 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8565 -4.6511 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 1.1857 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 0.1443 -1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 1.7867 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 1.7118 1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 0.5698 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5892 2.3055 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0093 2.2697 1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 0.1929 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 1.3468 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 0.5927 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 1.7465 1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 1.3695 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -0.0666 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 -2.2377 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 -2.3500 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 -2.1541 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -2.2323 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5842 -4.3639 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1751 -4.4504 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 0.1639 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 0.5178 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -4.3682 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 -4.2639 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3727 1.8133 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 1.6887 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 -6.4875 2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 -6.4792 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5759 2.7448 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5504 2.6810 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5807 -0.4158 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 1.6889 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5048 0.2988 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 2.3574 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 34 1 0 0 0 0 5 10 2 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 M END > 69382676 > 0.8 > 1 74 47 19 168 118 117 75 52 15 113 154 94 140 161 71 108 136 165 65 89 83 70 125 148 144 172 110 91 44 143 170 130 64 85 76 73 157 96 164 17 21 160 112 56 62 103 169 147 142 78 37 81 159 120 51 146 67 134 133 153 123 88 53 132 166 80 22 104 121 128 34 68 149 116 43 36 63 109 8 60 31 26 7 126 82 59 97 14 9 145 2 13 106 99 100 40 79 135 45 86 10 48 66 61 129 137 87 24 163 28 54 162 152 46 20 35 6 151 124 41 122 101 25 18 114 139 115 42 102 92 141 111 107 29 127 84 150 27 12 131 72 3 57 50 158 39 11 55 156 138 4 30 105 171 95 119 5 58 33 155 23 77 38 49 90 93 167 69 98 16 32 > 34 1 -0.19 10 0.01 12 -0.15 13 0.27 14 0.23 15 0.54 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 3 -0.73 33 0.37 34 0.27 37 0.15 38 0.15 39 0.36 4 0.03 40 0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.99 7 0.48 > 8 > 9 1 2 acceptor 1 3 donor 1 4 donor 1 6 cation 1 6 donor 3 4 5 10 cation 5 4 5 10 12 14 rings 6 12 14 16 17 19 20 rings 6 18 21 22 23 24 25 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0422B21400000001 > 38.1143 > 45.778 > 10074138 170 18263084482138021923 10692045 39 18269830913982723522 11070050 100 18195833794159727275 121448 382 18411130377328394751 12549972 3 17986418696663197886 12596602 18 16732996322644637300 12633257 1 18335972156221449980 12788726 201 17757286133499987606 13004483 165 17758691326846220219 13103583 49 15357984408529619669 13955234 65 18048887290828597707 14178342 30 18189612916537092478 14468879 13 17416955296118626298 14565420 104 18269564853653889113 15142526 21 18272090478849061385 15878777 1 16960172123828591623 17913733 40 18338813208357097971 20567600 254 18342174427961433389 21033648 29 18335413526746724428 21049683 118 18200290170405530339 21120745 212 17469067882166981887 21401589 2 18131637806796614937 22950370 63 13118005474492942460 23559900 14 17462307737388496031 23845131 108 18336266760849816059 283562 15 18340477989448098815 2838139 119 17275101695934708876 3380486 145 17121125279921261391 376196 1 17988924427120890612 394222 165 17986391084239115755 4073 2 18341326812740544824 4258327 124 18116997886661571500 474 4 17988926643387838181 59755656 520 18410008832048735862 6009941 240 18342737447541192608 6328613 192 18202288039664936636 6371380 46 18340493253846004902 6679774 75 17459203901873992826 7288768 16 18343582945158249893 79837 15 18409453613216152427 9658208 31 18339663181942299870 9981440 41 17632007645940598998 > 481.42 12.43 5.13 1.86 6.43 13.76 0.09 -15.94 -4.15 -3.36 -3.84 0.32 0.04 0.95 > 1029.338 > 268.2 > 2 5 10 $$$$