54664479 -OEChem-05052409193D 62 66 0 1 0 0 0 0 0999 V2000 -0.8931 -1.2112 3.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 0.6227 1.6712 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 4.6526 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7338 -0.1817 0.7111 N 0 0 1 0 0 0 0 0 0 0 0 0 0.5081 2.3165 0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -0.8568 -0.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 0.7768 1.7953 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4529 -0.1829 -0.0138 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1471 0.2469 2.3636 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4730 -0.5173 1.1738 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3138 2.2070 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 0.0593 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 1.1573 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 -1.2094 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -0.6897 3.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9143 -0.1707 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 -1.0143 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 -2.3106 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 -2.4300 -1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 -3.2672 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5185 1.2422 -1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 3.5992 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 -0.7181 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7223 -1.7677 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0106 -0.9994 -2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 2.5250 -2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 3.6570 -1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 -3.0159 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1195 -2.5198 -2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 0.7570 2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 -0.9915 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 1.0791 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 -1.6018 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 2.8606 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 2.6340 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 0.8598 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 0.3955 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 -1.5890 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -1.5227 3.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -0.1433 4.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -0.5056 -2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3664 -0.4218 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4314 -1.9096 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 -2.8149 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2357 -2.4463 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7733 -2.8323 -2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 -4.0657 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 -3.7419 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 0.3589 -2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8825 -1.5401 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 0.2931 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7703 -1.4477 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 -1.9548 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 -0.6045 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9487 -0.5498 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -1.7984 4.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 2.5496 -3.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 4.6299 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4500 -3.6162 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 -3.6497 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1532 -2.9564 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8424 -2.8115 -2.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 56 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 6 50 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 29 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M END > 54664479 > 1 > 1 11 17 7 16 2 12 20 10 15 19 3 6 8 9 5 14 18 13 4 > 24 1 -0.68 10 0.06 11 0.3 12 0.27 13 -0.03 15 0.28 16 0.57 2 -0.57 21 -0.15 22 0.62 23 0.3 26 -0.15 27 -0.14 3 -0.57 4 -0.81 49 0.15 5 -0.47 50 0.37 56 0.4 57 0.15 58 0.15 6 -0.73 7 0.27 8 0.41 > 8.8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 5 14 17 18 19 20 rings 5 23 24 25 28 29 rings 6 5 13 21 22 26 27 rings 8 4 5 7 8 9 10 11 13 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 03421D1F00000001 > 67.8894 > 50.752 > 10764073 3 12030972191353381244 11387372 6 16339793209394255862 11477941 20 18044682848821598852 11578080 2 17916566666746781320 12293681 25 17840550796578148308 12422481 6 13470418746408903902 12633257 1 15482116102120565231 12788726 201 18043809771236531002 12969540 37 17916290809508107022 13009979 54 18059871579224311361 131258 38 16699741692235894166 13135754 10 16127271974204988718 13149001 5 17387707221393783747 13583140 156 16054599937824126259 13911987 19 17756459258676510156 14178342 30 11383837116866177965 14251757 17 16226626185273510294 14955137 171 18190201047857266793 15163728 17 10881688957711524022 15475509 8 18337099074356607117 17909252 39 18120378910912827447 1813 80 18410567418241680767 18603816 31 17253995252407821190 20775530 9 18273211993246759022 21401589 2 10665525005776285814 22620623 9 18263641758154366900 229495 10 16844707820643992064 23419403 2 17415810601187034968 23559900 14 18129651019825033935 2838139 119 12685088202752629542 3027735 51 18047478824570098938 376196 1 17178816638494344105 394222 165 13899357113144488475 4017518 198 17548987002495101164 46194498 28 17972589159551921751 469060 322 18269285582000942262 484985 159 17484252851112676678 497634 4 17631186199528462894 6786 2 17116924621844064397 70251023 43 18336838502611542726 > 564.26 8.46 4.53 3.09 0.92 3.75 2.65 -13.03 -5.77 0.5 -2.63 -0.49 -0.26 0.76 > 1212.424 > 311.9 > 2 5 10 $$$$