68920221 -OEChem-05042400293D 37 39 0 0 0 0 0 0 0999 V2000 -6.0791 -1.8357 -0.3869 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -1.5312 0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 0.8194 0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 3.5375 -0.0858 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0343 -0.5870 -0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 0.4443 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 1.1547 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 0.1334 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 2.4871 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 -0.6071 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2969 1.7766 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 2.7980 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 -0.4921 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 -0.4589 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 -1.8868 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -0.4471 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 -1.5927 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 0.5770 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 -0.5550 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8972 -1.6240 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9571 0.5455 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8635 -2.6559 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -0.9130 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 2.0636 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6807 3.8324 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 1.6097 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 -2.2403 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4811 0.3958 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 -2.4337 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 1.4366 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 4.4946 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 3.3634 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 -2.4867 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5129 1.3807 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0354 -3.6594 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -1.3845 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5621 0.1879 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 22 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 68920221 > 0.6 > 2 16 18 5 9 13 15 4 11 6 19 14 1 12 8 17 10 3 7 > 37 1 -0.08 10 -0.05 11 -0.15 12 -0.15 13 0.09 14 0.54 15 -0.15 16 -0.11 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.11 23 0.15 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.4 32 0.4 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 4 -0.9 5 -0.9 6 0.05 7 0.12 8 -0.15 9 0.1 > 4 > 9 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 5 1 10 15 16 22 rings 6 13 17 18 19 20 21 rings 6 6 7 8 9 11 12 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 041BA39D00000002 > 88.3112 > 45.674 > 10 15 18270387396268713888 10411042 1 18338236076537657209 10595046 47 18334860490056999124 11045515 52 18040715853106884765 11056379 131 18265620887632281885 11265709 11 18409168835789119945 11963148 33 18411411839215533894 12166972 35 17676489475373888908 12516196 113 18412260670791471971 12623949 98 17631748100893115014 12760667 363 18412263956837144247 13288520 33 18410855469409147447 13402501 40 18412826910500444667 13544653 18 18408890659025363725 13631057 29 18410572877097517682 13685833 64 18336830896467223667 13740256 8 18409730703109965795 13782708 43 18131352969367439774 13911882 115 18060428984401899222 14508225 48 18334568067114407581 14787075 74 18188212112488862496 15183329 4 11097844186335965710 15196674 1 18412262796721181672 15250474 111 18043521729561241658 15352361 1 18410293644563253195 15927050 60 17477205402305994876 16087824 20 18264768763256025533 17138139 8 17169261735892556691 17349148 13 17676496029483302562 17492 89 18268147553043470294 1768 4 16916205803004037394 1768 85 17487883722096702512 17844677 252 18342182159087039456 18927931 339 18410018723464127751 19427546 20 18261674775192799893 19489759 90 17894911814975026954 21054139 6 18040434387157685538 21236236 1 18341051835268566155 21267235 1 18410298033930158955 21623969 137 17561367266677768398 2297311 6 18412832369419026708 2303208 19 17703518701401008094 23402539 116 18334856099740670542 23557571 272 18270965643719697989 23559900 14 18337943606476655257 25025965 108 18200011968089592654 283562 15 18337110068829384179 3004659 81 17967810591385157687 329604 57 18335987544597959516 335352 9 18409445883123962701 3421961 26 18196091260390688937 4073 2 18338803312599609610 4214541 1 18339924805695939592 4280585 95 18261385676553673125 4325135 7 18409169935205640118 474229 33 18412825789587710110 5104073 3 18200307719926517610 5283173 99 18114732747027312357 59755656 215 18335417950367768967 7062679 117 18408325466824811278 7495541 125 17917988391395008338 7970288 3 18339641265130850591 9709674 26 18126007065811417166 > 435.79 14.94 3.08 0.71 10.44 1.99 0 -10.55 -0.53 -3.17 -0.02 -0.08 -0.13 0.77 > 945.234 > 239.6 > 2 5 10 $$$$