60190402 -OEChem-05042400553D 60 64 0 1 0 0 0 0 0999 V2000 5.8273 -0.6153 -1.3673 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 -1.2145 1.7622 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 -4.6705 0.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 5.5052 0.6565 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8648 -0.3794 0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 -1.2058 0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 -2.5141 -0.1901 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 1.1431 0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3447 -0.6133 -0.4329 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7899 0.5552 -0.7334 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -1.2563 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 -1.6198 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -1.0679 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 -2.4070 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 0.0256 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -0.1046 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 -1.3600 -0.2617 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3370 1.3846 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 2.0691 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -1.0233 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 -1.4070 -1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 -3.6971 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 2.1247 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6245 3.4510 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 3.5067 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -3.7551 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 4.1586 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7295 -0.3352 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6317 -0.9028 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 0.5643 -1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 6.1149 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5352 -1.9154 1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0632 1.4613 -2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 -2.6799 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 -1.0186 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -0.1043 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 -1.8688 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 -3.3501 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 -2.2085 -2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 -1.3898 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5561 1.3573 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1102 -1.0338 -2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 -2.4301 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 1.6443 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 3.8987 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 -0.2490 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 4.0703 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 -3.0334 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 -3.5625 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5688 -4.7554 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 -0.6630 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 7.1857 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 6.0165 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 5.7432 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8437 -2.7181 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5102 -2.3828 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2153 -1.4635 2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7138 0.8803 -3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8704 2.1169 -2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 2.0974 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 51 1 0 0 0 0 2 20 2 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 9 20 1 0 0 0 0 9 28 1 0 0 0 0 9 46 1 0 0 0 0 10 30 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 27 2 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 60190402 > 1 > 1 11 3 29 10 18 32 23 13 9 30 19 6 15 22 21 26 12 16 28 33 8 17 14 31 24 27 7 5 34 20 25 4 2 > 38 1 -0.68 10 -0.41 11 0.16 12 0.22 13 0.22 14 0.3 15 -0.16 16 -0.33 17 0.48 19 -0.15 2 -0.57 20 0.69 21 0.28 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 0.06 27 0.08 28 0.06 29 -0.04 3 -0.57 30 0.11 31 0.28 32 0.18 33 0.18 4 -0.36 41 0.27 44 0.15 45 0.15 46 0.37 47 0.15 5 -0.02 51 0.4 6 -0.51 7 -0.66 8 0.03 9 -0.49 > 7.2 > 14 1 1 acceptor 1 1 donor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 cation 1 8 donor 1 9 donor 4 6 11 12 13 rings 5 5 10 28 29 30 rings 5 8 15 16 18 19 rings 6 18 19 23 24 25 27 rings 6 7 11 14 15 16 17 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966EC200000001 > 85.0481 > 71.234 > 10411042 1 18267584598546927854 11456790 92 18116439138092961745 11720765 8 18339349778152447193 12166972 35 18060142041978760689 12293681 4 17762608500075383725 12788726 201 18192718834853278570 13140716 1 18050286170039602752 13402501 40 18260826021141160381 13540713 5 17684383759131252238 13583140 156 18336275625636129403 13782708 43 17967534554523476395 14790565 3 17473825507747038828 15081414 286 18342744043651311380 15198563 99 18126870213390573708 15351339 4 17970902267964265899 15419008 47 18186811262135619877 15439362 3 17981610678359950412 15629462 23 17547554995218958151 15927050 60 17909833476728916086 16988056 13 18410854382313800588 16992752 21 18121505649046375918 16994733 274 16081663291413597308 19301679 30 17978784606774630930 19311894 1 17763459518292446221 21033648 29 17968095365450464265 21279426 13 18043805386618143679 2132832 1 17988366966547195425 21792961 116 18188784855448306086 22122407 14 18271822215988552937 221357 26 18409163273816988965 23559900 14 18410856581632045803 23845131 108 17904483261263722226 24771293 8 17987500663538856344 24771750 20 17977965788470322500 376196 1 17411898766749965632 4015057 19 18336536141425422211 508706 21 17749096800152239853 5265222 85 17472429123658487628 57124632 79 18125152981615985137 6697151 62 18191842584152160279 7399639 24 17830461940033560355 79837 15 17257926525528657928 9896288 288 17545305390414045658 > 624.87 13.22 6.73 1.33 24.49 9.21 0.24 -5.44 2.09 -11.34 -2.83 0.83 -0.39 1.95 > 1364.011 > 342.9 > 2 5 10 $$$$