61051 -OEChem-10221923433D 38 39 0 0 0 0 0 0 0999 V2000 0.0200 -0.6016 -0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 -2.5458 -0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 -1.1503 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 -0.4033 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 -0.2089 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -1.3606 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 0.3330 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 0.1007 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5452 1.2040 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5253 0.9718 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0780 1.5234 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 -1.3308 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7276 -0.0129 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -0.3823 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 -0.8421 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 1.3393 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9447 -0.5701 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7999 2.1344 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0894 0.2248 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0170 1.5771 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8017 -1.8902 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 -1.7245 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 0.3173 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 0.1958 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2605 -1.9393 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 -2.0472 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 0.0919 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 -0.3221 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9752 1.6339 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9399 1.2210 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9231 2.2018 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0195 0.6715 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7118 -1.9143 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 1.8120 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0206 -1.6218 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7452 3.1864 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0373 -0.2088 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9085 2.1958 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 3 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 61051 > 0.8 > 1 123 43 115 116 122 144 58 99 50 42 86 131 127 28 23 21 105 88 32 57 148 107 100 3 9 13 112 124 12 22 138 53 77 75 76 62 119 41 52 45 65 56 94 5 64 111 27 135 149 66 147 40 8 82 14 4 30 2 29 46 134 113 73 93 6 92 106 44 145 81 141 51 90 11 108 136 91 38 129 34 117 84 49 110 104 36 95 33 47 125 20 18 17 126 71 114 39 109 70 31 35 97 137 26 7 87 143 25 83 69 89 130 80 48 72 139 19 146 132 98 74 60 120 118 79 54 85 96 67 61 24 140 101 59 78 16 10 128 103 68 63 102 142 55 37 133 121 15 > 31 1 -0.43 10 -0.15 11 -0.15 12 0.71 13 0.03 14 -0.14 15 -0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 27 0.15 28 0.15 29 0.15 3 0.14 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 5 -0.14 6 0.28 7 -0.15 8 -0.15 9 -0.15 > 7 > 3 1 2 acceptor 6 13 16 17 18 19 20 rings 6 5 7 8 9 10 11 rings > 20 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0000EE7B00000001 > 48.4565 > 15.223 > 10 15 18260269646729603403 106641 1 17822017527839455219 117890 112 18410292514955199414 11991303 11 16343694469532295357 125118 31 18335702702272397764 12596602 18 17603584106146702281 13167372 99 18261391127120405380 13288520 33 9655570812998073819 13533116 47 18059296457592789486 13668630 136 9367350336176254240 13673619 4 11602820198744582358 13685833 64 10809343338992889790 13862211 1 9439403531782523262 14123256 34 9007053582609552853 14178184 131 10954327141588083409 14216079 64 8358259241680511297 14251757 52 18407758123056685824 14251764 18 17967533493090813605 14556957 393 15266793207417448648 14598715 104 18339629080007691769 14729087 3 18412260631946868801 14849402 71 17459200727238637181 14933364 13 18411421700084664655 15048467 5 18411136939616234550 15183329 4 18272373070153635993 15188451 53 8358263635701080526 15348495 7 14635163359895221116 15419008 145 17896025578180588424 15419008 91 9078553620963077918 15690457 1 12540701448732368801 15716309 27 12612756821918627003 16989713 51 17630321068282267359 1768 4 18273221919479935593 18222031 100 12031790271292105858 20028762 73 8430315740744911080 20281389 69 18408321073094217136 20526848 3 18409732854477215420 20621476 66 18411420622000381151 21033648 29 17987222491291821714 21150785 3 16128371588521420573 21267235 1 7997974587543175706 21424621 283 18334858303159386851 21623969 137 13334731319513387704 221357 26 15985388885106965498 22224240 67 16298105397746205219 22288116 15 17346303943604641263 22956985 138 8356614403031528248 23081809 10 18409719677787083422 23198884 109 15554449596140630803 249999 5 18264487291398071026 2916195 48 18412261723037444915 29717793 49 13614525169089471914 300161 21 18273212010916815886 3411729 13 18261672575863874970 3663271 9 17603584131789925067 4073 2 18114187457605255674 4107672 100 12967140380803555923 4340502 62 16443062790401943554 44249763 50 17702930548189103206 465052 167 10665227043211058730 5104073 3 15069165776207574620 5718773 13 7852986357529310729 5758199 1 17967535670507597923 59682541 35 18335711555291485907 59682541 52 16845299302703015814 6438161 24 11743843530632873868 > 399.85 24.95 1.89 0.94 1.32 0.02 0.08 14.79 2.1 -1.21 -0.16 1.64 0.2 0.25 > 837.23 > 225.1 > 2 5 10 $$$$