71571535 -OEChem-04232404153D 70 74 0 1 0 0 0 0 0999 V2000 3.6628 0.0264 1.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -2.6651 -2.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 1.9250 0.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 -2.5587 -0.9102 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 -3.5533 0.7708 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 -2.2884 2.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 2.2893 -1.4616 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0123 3.7213 0.9545 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0952 0.0970 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 -1.2337 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 -3.7903 -1.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5621 -2.4527 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 0.8212 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2605 0.6719 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -1.2312 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 -4.0740 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 -3.7276 -2.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 2.1988 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 1.1960 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 0.7075 -2.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 1.7558 -1.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 -3.0191 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 -5.3907 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 1.2673 -3.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 1.7914 -3.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 -3.4045 1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 3.2012 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7546 2.5324 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 2.9961 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 3.0717 1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 2.3370 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 -3.2809 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 -5.6526 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 4.5375 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 3.8685 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -4.5977 1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2285 4.8710 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0068 2.7880 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4526 4.2482 2.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 -4.6073 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -1.7155 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 -3.5341 -3.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -4.6612 -2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 1.1361 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 0.3028 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 -1.9820 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 -6.2212 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 1.2949 -4.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 2.2247 -3.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 -4.3057 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 2.9641 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 1.7641 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 2.6792 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8946 4.0044 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6185 2.4144 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7943 2.0785 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0618 3.6611 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 -2.4597 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 -6.6778 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 5.3178 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1879 4.1284 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 -4.8016 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9602 -2.6503 -3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 5.9113 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9818 3.2818 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1316 1.9055 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7509 2.4523 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 3.4591 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7443 4.9960 2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4178 4.7574 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 2 63 1 0 0 0 0 3 31 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 41 1 0 0 0 0 5 12 1 0 0 0 0 5 26 2 0 0 0 0 6 15 2 0 0 0 0 6 26 1 0 0 0 0 7 21 1 0 0 0 0 7 31 1 0 0 0 0 7 53 1 0 0 0 0 8 30 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 22 32 1 0 0 0 0 22 46 1 0 0 0 0 23 33 2 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 34 1 0 0 0 0 27 51 1 0 0 0 0 28 35 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 32 36 2 0 0 0 0 32 58 1 0 0 0 0 33 36 1 0 0 0 0 33 59 1 0 0 0 0 34 37 2 0 0 0 0 34 60 1 0 0 0 0 35 37 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > 71571535 > 1.2 > 1 33 41 22 24 29 32 15 30 6 27 2 12 19 7 13 28 3 35 8 36 11 5 37 4 20 38 23 40 21 9 16 18 34 39 26 10 25 31 14 17 > 56 1 -0.28 11 0.51 12 0.41 13 0.09 14 0.05 15 0.4 16 -0.14 17 0.28 18 0.05 19 -0.15 2 -0.68 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.47 27 -0.15 28 -0.15 29 0.06 3 -0.57 30 0.27 31 0.57 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.27 39 0.27 4 -0.87 41 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.37 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.4 64 0.15 7 -0.55 8 -0.81 9 -0.05 > 11 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 1 7 donor 1 8 cation 3 5 6 26 cation 5 1 9 10 13 15 rings 6 14 19 20 21 24 25 rings 6 16 22 23 32 33 36 rings 6 18 27 28 34 35 37 rings 6 5 6 10 12 15 26 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 12 > 0444184F00000001 > 110.4746 > 66.099 > 10190108 129 17896885563576137690 10675989 125 16745295425479530150 10816530 23 18410858780433885817 11505856 67 17688607368812553124 11646440 116 17179110216725396042 12608794 3 18044911542048850962 12758862 65 17753623338419197497 12788726 201 17771599494513579821 13636023 51 17460053798111871960 13911987 19 17469289584949503862 14394314 77 17186168003259864369 14705955 166 17836651091071064312 15324884 4 17098595904869593028 21796203 349 17974274431672454690 23845131 108 18410851079547110089 469060 322 16591369445694111372 50150288 127 17844234336398355093 86090 222 17683545939628024771 9896288 288 18266743678299449704 > 760.09 10.6 9.91 2.67 6.65 14.05 -2.43 5.15 6.15 -18.51 5.69 -0.47 -0.06 -2.23 > 1661.681 > 410.3 > 2 5 10 $$$$