71625279 -OEChem-04192404473D 76 83 0 1 0 0 0 0 0999 V2000 -2.2190 -2.3128 1.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 -3.4364 0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 -1.7953 -1.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9984 -3.0153 0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 2.6933 0.1490 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4869 0.3615 -0.6485 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2742 -0.0969 0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1044 -2.1065 0.0373 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9718 -1.5466 1.0092 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0311 1.7954 -0.9733 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0281 0.2618 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 -1.1855 0.1522 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6728 -0.6292 -1.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 -2.0770 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 0.8786 1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 -0.2277 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 1.7820 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 2.3473 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 0.6638 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 -1.7243 -0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1816 -1.4689 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 4.1088 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 -0.8342 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 4.9518 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6931 0.3530 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 -1.8037 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 5.1021 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 6.2656 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 -3.4976 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 -0.7726 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0056 -1.3304 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 -0.8639 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 0.0693 1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2553 -0.4878 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6080 -0.4216 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 -1.5508 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 2.1512 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 0.9703 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 0.5584 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5968 -1.0889 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6636 -0.5717 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 -0.3606 -2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 -2.6411 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -2.6184 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1158 0.7825 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 0.6185 2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 1.6521 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 2.7441 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 2.5549 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 2.9562 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 -2.7429 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 4.2780 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 4.4528 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 0.1855 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 4.9340 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2836 1.0147 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 4.6220 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 5.1394 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 7.0856 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 6.5653 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -2.4328 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 -4.5339 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -3.3421 2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -2.8939 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3405 -1.7848 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 -0.3181 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 -1.2904 -2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 -2.3783 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2816 -1.0923 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6952 0.0398 2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2183 1.1170 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0983 -0.9077 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0922 0.5275 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4664 0.2436 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9118 -1.4168 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9196 -3.0580 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 29 1 0 0 0 0 3 20 1 0 0 0 0 3 61 1 0 0 0 0 4 26 1 0 0 0 0 4 76 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 36 1 0 0 0 0 10 17 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 20 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 55 1 0 0 0 0 25 32 2 0 0 0 0 25 56 1 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 34 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 35 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 M END > 71625279 > 1 > 1 6 3 7 2 5 4 > 32 1 -0.36 10 0.27 16 -0.14 17 0.14 18 0.27 19 -0.14 2 -0.56 20 0.28 21 0.08 22 0.37 24 -0.19 25 -0.15 26 0.08 27 -0.2 28 -0.2 29 0.28 3 -0.68 32 -0.15 4 -0.53 5 -0.81 55 0.1 56 0.15 57 0.1 58 0.1 59 0.1 60 0.1 61 0.4 69 0.15 7 0.14 76 0.45 8 0.28 9 0.28 > 8.6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 cation 5 1 7 9 16 21 rings 6 16 19 21 25 26 32 rings 6 23 30 31 33 34 35 rings 6 5 6 7 10 15 18 rings 6 6 7 10 16 17 19 rings 8 6 7 8 9 11 12 13 14 rings > 35 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 0444EA3F00000001 > 151.0864 > 62.766 > 10006869 2 17978219466360475461 10032420 55 17677032621238467155 10670039 82 18270132219371832388 10863032 1 17972591096518881247 10930396 42 18120063282794113784 10937287 8 17329147966739022444 1100329 8 18265613362928791363 11578080 2 16663157405753492455 12156800 1 15577202910792512245 12236239 1 17022620884246461330 12293681 160 18188484650018425241 12788726 201 18263077717321554136 13140716 1 18335154093277678745 13540713 4 17898846014747632303 140371 6 18341626931036267491 14725015 67 18340751664684682744 14787075 74 18336266828983619815 14955137 171 18339921622871900773 15131766 46 15911893194136684360 15324884 4 18055037043724719281 15419008 47 18131349701086881104 15439362 3 18050282867458392813 15927050 60 17476083904513309598 15961568 22 18341053004032998692 16945 1 18114465570186536271 17349148 13 17313395482516809726 17627616 140 17975141152232377572 17980427 23 18059591195359470809 18393751 57 17916288606828168306 19611394 137 18117284864076508962 21033648 29 17703211954377707514 21927370 108 18267607791079851691 23559900 14 18337949116323512641 25019877 29 16845575361356753590 283562 15 18335705983690520690 3380486 145 18265070062956749177 392239 28 18409171004130432722 469060 322 18340499893168664624 508706 21 18198624320701842640 5171179 24 18265608973820212093 56638632 33 17970350536523573272 6004065 56 18340197609228684047 6669772 16 17764310939449808829 9981440 41 17968663709276908626 > 691.83 10.17 6.09 1.51 12.13 12.66 -0.05 -6.4 -0.7 -0.81 1.36 0.42 -0.53 0.83 > 1544.06 > 362.9 > 2 5 10 $$$$