53383330 -OEChem-04262404073D 62 67 0 1 0 0 0 0 0999 V2000 -1.4342 0.4650 -2.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 -0.5628 -1.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 0.0544 -1.8133 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1176 -0.2858 -0.6173 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 0.6773 0.1701 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 2.5945 0.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 -4.3323 -0.2112 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 -0.1098 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3089 -1.1668 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8006 1.3072 -1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0780 -0.9327 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5704 1.5371 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6500 0.4799 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 -0.3107 0.1846 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8044 0.0188 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -1.7209 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 1.9069 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -2.2420 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 0.4197 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 -2.5034 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 2.8431 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 1.4730 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0589 -3.5704 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 2.2172 1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 -1.4755 2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 -3.7916 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 4.0723 1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 -4.0876 1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 1.2304 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 3.4438 2.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 -2.0179 2.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 4.3728 2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4665 -3.3257 2.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9149 2.0001 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8389 1.2489 -2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 0.0735 -2.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8322 -0.2475 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 -2.1695 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0180 -1.1459 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 1.4743 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 2.0537 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4232 -1.1065 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8941 -1.6606 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0296 2.5321 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8752 1.5242 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4267 0.5961 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1343 0.6345 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 -0.6085 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 -0.2900 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 -2.1875 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 1.5484 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -0.4706 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 -4.4503 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 4.8043 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3366 -5.1097 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 3.6742 2.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 -1.4270 3.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 5.3281 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 -3.7579 3.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0657 2.9805 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8438 1.5288 -2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4887 -0.8035 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 2 0 0 0 0 3 29 1 0 0 0 0 3 36 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 21 1 0 0 0 0 6 22 2 0 0 0 0 7 23 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 24 2 0 0 0 0 18 23 1 0 0 0 0 18 25 2 0 0 0 0 19 22 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 27 2 0 0 0 0 22 29 1 0 0 0 0 23 28 2 0 0 0 0 24 30 1 0 0 0 0 24 51 1 0 0 0 0 25 31 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 32 1 0 0 0 0 27 54 1 0 0 0 0 28 33 1 0 0 0 0 28 55 1 0 0 0 0 29 34 2 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > 53383330 > 1 > 1 62 34 28 38 61 42 50 44 10 58 18 22 46 54 36 31 60 35 32 15 23 20 26 57 48 19 59 29 14 47 27 40 2 56 39 7 11 21 6 17 49 55 52 3 53 4 13 24 12 41 33 45 16 5 37 9 51 43 8 25 30 > 44 1 -0.57 14 0.5 15 0.57 16 -0.14 17 0.12 19 0.63 2 -0.57 20 -0.15 21 0.18 22 0.53 23 0.31 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 0.05 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.01 4 -0.73 48 0.37 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.63 60 0.15 61 0.15 62 0.15 7 -0.62 8 0.3 > 7.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 5 3 29 34 35 36 rings 6 17 21 24 27 30 32 rings 6 18 23 25 28 31 33 rings 6 5 6 17 19 21 22 rings 6 7 16 18 20 23 26 rings 6 8 9 10 11 12 13 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E90A200000001 > 101.9887 > 60.982 > 10165383 225 18260269685289526253 10305334 12 17549497085210026488 10675989 125 18409731772736774916 10721379 63 17678453065565070758 1100329 8 18051946372315054618 11421498 54 18340494369983529225 11578080 2 17759252077750213972 11582403 64 15750296007212674710 11763715 3 17699250353600463950 12058002 1 17907060349152590516 12156800 1 17415835804340075432 12160290 23 16958418415650975723 12293681 160 18339933696462897768 12597179 24 16950572098663783467 12788726 201 18129949979017481544 133893 2 17606694513115090902 13636023 51 17677321720235711647 14028597 1 18410852119155575248 140371 6 17764014771553391759 14400156 260 18200038335236019497 14955137 171 18267843047982503499 15351339 4 18411981347165933418 15775530 1 17476357678529632472 16090146 7 18044687332482936916 18681886 176 17632576097825955669 19309040 13 14347513582461576974 19311894 1 17988369277355891695 19319366 153 18260257577724198146 20465049 17 18341615975065188999 23536364 44 18201162048856847669 3178227 256 18337967791310580449 3411729 13 18040435456177215743 376196 1 17195705102188951041 394222 165 17968090889688529066 404807 78 17533506892224312115 4258327 124 17461465769174981140 44802255 64 17024335083272349110 474144 1 18264479607610842099 513532 50 17702930552225419418 5265222 85 17826248551214115900 563151 40 17896044406604973154 57527295 17 18195242454747058574 6086070 43 18128792232824997205 > 703.33 10.59 5.74 2.64 12.02 1.47 1.02 -3.32 -8.08 -3.3 4.46 -2.51 0.11 -2.93 > 1571.472 > 366.9 > 2 5 10 $$$$