60184602 -OEChem-04162417083D 87 92 0 1 0 0 0 0 0999 V2000 0.7157 -1.2819 -0.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4597 -0.7102 -1.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 -2.7304 1.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7104 -1.4262 0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1715 1.1412 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 -1.8679 0.5294 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 -1.8411 -0.4978 N 0 0 2 0 0 0 0 0 0 0 0 0 3.3491 1.0697 1.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0649 -2.7901 1.1000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0445 -1.9009 0.3362 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3109 -1.9843 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 -2.7110 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -3.1109 0.1456 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4256 -3.4423 2.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 -0.6908 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 0.5681 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 1.5324 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 -0.0826 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1063 1.3797 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 2.6231 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 0.6126 -2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7532 2.3016 1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 -3.0076 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9637 -1.4484 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 -3.4414 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -2.4967 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 -0.1706 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 0.4566 2.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 2.0175 -2.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 3.8544 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 0.4811 -3.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 3.1496 2.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1329 -0.1837 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 1.8831 -4.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 4.7125 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 1.1125 -4.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 4.3633 2.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 1.0359 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8203 1.0213 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 2.2368 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1146 2.2300 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9887 -1.4352 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0952 -1.1051 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7391 0.0763 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 -3.5994 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 -1.1180 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 -1.0071 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 -2.4620 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 -3.4983 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8047 -3.2163 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 -3.9128 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 -2.6906 2.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -3.9831 2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -4.1776 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 0.5888 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 -0.2996 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0153 -3.9639 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 -2.2356 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 -1.2595 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -2.2669 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -2.8409 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 -3.3287 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 -4.4850 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6429 -3.4000 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -1.8199 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6807 -2.7811 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 -0.0106 3.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 -0.2718 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7702 1.2337 3.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 2.6164 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 4.1407 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 -0.1146 -3.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 2.8850 3.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2306 2.3757 -4.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 5.6614 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 1.0032 -5.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 5.0439 3.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7594 -2.6937 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 1.0607 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1872 3.1782 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6392 3.1734 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0035 -0.7616 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1503 -2.4437 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0119 -0.8935 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3017 -1.9707 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0737 -0.2192 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6512 0.4597 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 78 1 0 0 0 0 4 33 1 0 0 0 0 4 42 1 0 0 0 0 5 39 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 23 1 0 0 0 0 13 25 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 22 1 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 32 2 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 33 2 0 0 0 0 27 38 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 34 1 0 0 0 0 29 70 1 0 0 0 0 30 35 1 0 0 0 0 30 71 1 0 0 0 0 31 36 1 0 0 0 0 31 72 1 0 0 0 0 32 37 1 0 0 0 0 32 73 1 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 44 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 M END > 60184602 > 1 > 2 18 8 47 52 42 48 40 49 43 27 39 61 50 25 37 46 28 59 54 33 17 19 30 11 31 26 4 56 24 15 22 10 5 6 13 1 21 12 23 34 29 60 3 16 38 36 51 32 45 44 62 63 64 35 20 58 9 7 55 41 14 67 66 65 57 53 > 51 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 0.71 16 -0.24 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 24 0.41 26 0.27 27 -0.14 28 0.26 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 -0.15 42 0.28 44 0.28 5 -0.36 6 -0.66 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 0.05 80 0.15 81 0.15 > 8.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 8 16 17 20 22 rings 6 19 21 29 31 34 36 rings 6 20 22 30 32 35 37 rings 6 27 33 38 39 40 41 rings 7 4 5 33 39 42 43 44 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396581A00000002 > 153.2281 > 66.077 > 10439779 11 18201723912183042513 11456790 92 18267597814736207665 11582403 64 16912561058827466368 12166972 35 18187371982710558391 12758862 65 17130411411627123368 131258 38 18334565846057055082 14068700 675 18190186672459074508 14955137 171 18268150859798919119 15001296 14 17241055417470211133 20764821 26 17839207137250387585 21133410 127 18117266167773672317 21987440 362 17902798793014132620 23559900 14 17967538982576034603 376196 1 17054991803368696824 4112364 45 17202464732636426002 513532 50 17703518731001626812 5776283 40 18194695984536068544 5951187 136 17917721244176313997 6086070 43 18131078172373459639 > 861.21 15.03 5.31 3.41 36.68 1.81 3.76 -4.76 -3.12 -6.23 -3.25 -5.1 2.45 0 > 1869.8 > 468.7 > 2 5 10 $$$$