5480230 -OEChem-04262410363D 92104 0 1 0 0 0 0 0999 V2000 2.8799 2.2264 2.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 0.1774 2.8934 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -2.0787 0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 1.6815 -1.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 4.9484 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 -2.2252 4.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 -1.5741 -0.4311 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.1706 0.5668 -1.7237 N 0 0 2 0 0 0 0 0 0 0 0 0 0.1006 0.9990 2.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 0.2249 0.8895 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3979 0.5102 0.5791 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1908 -0.8291 -0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8638 0.3685 -0.8700 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6220 0.7919 1.8898 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4080 0.9570 1.6870 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3711 -0.9963 -1.1648 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9996 -0.3456 -1.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8381 -0.4732 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 -0.3625 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 0.0541 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 0.1056 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 -0.2763 1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 1.3680 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 0.6228 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 0.6845 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 1.4910 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6955 -0.8514 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 0.3412 -1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 -1.7781 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0376 -0.7226 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 0.8675 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 1.5944 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 -1.9198 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 2.5825 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 -0.9504 2.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 -2.0359 -1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 0.1532 -2.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0773 -2.9300 -2.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2426 1.2107 -2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7282 -4.2591 -2.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 -4.1810 -1.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3940 0.9519 -3.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6060 0.9753 -2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7172 2.8830 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 -3.1092 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 3.8623 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 -2.1124 3.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 4.0071 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 -3.1959 2.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 0.3202 2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 2.0202 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0201 -1.7236 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 -0.4521 -2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 -1.3647 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 0.2867 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -1.4476 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -0.1687 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -1.1235 2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3409 0.4976 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4306 2.4093 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 1.3888 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 0.4038 -2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 0.3335 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 -2.4757 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3147 -2.1201 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5532 0.1566 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 -1.2745 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2578 -0.0079 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4918 1.6631 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 1.4374 2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 -2.5818 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1465 -1.2030 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6635 -0.7970 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 -0.0033 -3.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 -2.7596 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5102 2.0539 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7511 -2.3942 -3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8424 2.2180 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 -4.6220 -3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5432 -4.5607 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2555 -4.4344 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5173 -4.4886 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4547 -0.0059 -4.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7793 1.7841 -4.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1282 1.8254 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8177 0.0346 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1336 3.0308 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7853 -3.9848 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 4.9991 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2921 -4.1352 2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 5.7505 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -1.3776 4.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 34 1 0 0 0 0 2 15 1 0 0 0 0 2 35 1 0 0 0 0 3 12 1 0 0 0 0 3 75 1 0 0 0 0 4 13 1 0 0 0 0 4 76 1 0 0 0 0 5 46 1 0 0 0 0 5 91 1 0 0 0 0 6 47 1 0 0 0 0 6 92 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 7 36 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 8 37 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 70 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 24 1 0 0 0 0 14 50 1 0 0 0 0 15 25 1 0 0 0 0 15 51 1 0 0 0 0 16 28 1 0 0 0 0 16 52 1 0 0 0 0 17 29 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 30 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 31 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 26 32 2 0 0 0 0 26 34 1 0 0 0 0 27 33 2 0 0 0 0 27 35 1 0 0 0 0 28 32 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 33 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 44 1 0 0 0 0 33 45 1 0 0 0 0 34 46 2 0 0 0 0 35 47 2 0 0 0 0 36 38 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 39 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 77 1 0 0 0 0 39 42 1 0 0 0 0 39 43 1 0 0 0 0 39 78 1 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 42 43 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 44 48 2 0 0 0 0 44 87 1 0 0 0 0 45 49 2 0 0 0 0 45 88 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 89 1 0 0 0 0 49 90 1 0 0 0 0 M END > 5480230 > 1 > 1 2 > 66 1 -0.36 10 0.14 11 0.14 12 0.28 13 0.28 14 0.46 15 0.46 16 0.27 17 0.27 18 0.18 19 0.18 2 -0.36 20 -0.18 21 -0.18 24 -0.33 25 -0.33 26 -0.14 27 -0.14 28 0.14 29 0.14 3 -0.68 30 0.27 31 0.27 32 -0.14 33 -0.14 34 0.08 35 0.08 36 0.37 37 0.37 38 -0.19 39 -0.19 4 -0.68 40 -0.2 41 -0.2 42 -0.2 43 -0.2 44 -0.15 45 -0.15 46 0.08 47 0.08 48 -0.15 49 -0.15 5 -0.53 6 -0.53 7 -0.81 70 0.27 75 0.4 76 0.4 77 0.1 78 0.1 79 0.1 8 -0.81 80 0.1 81 0.1 82 0.1 83 0.1 84 0.1 85 0.1 86 0.1 87 0.15 88 0.15 89 0.15 9 0.03 90 0.15 91 0.45 92 0.45 > 7.6 > 23 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 cation 1 8 cation 1 9 cation 1 9 donor 5 1 10 14 26 34 rings 5 2 11 15 27 35 rings 5 9 20 21 24 25 rings 6 10 12 14 18 20 24 rings 6 10 12 16 26 28 32 rings 6 11 13 15 19 21 25 rings 6 11 13 17 27 29 33 rings 6 26 32 34 44 46 48 rings 6 27 33 35 45 47 49 rings 6 7 10 12 16 22 30 rings 6 8 11 13 17 23 31 rings > 49 > 8 > 0 > 0 > 0 > 0 > 1 > 5 > 00539F2600000001 > 180.9856 > 121.117 > 10928967 22 17274833496695868922 11386260 185 18335693936418636764 1200032 147 13118294629208334052 12061779 8 14273747230429813495 12422481 6 15912218482196392310 12633046 712 18339100227719836474 1361 87 18187940455807435982 13636023 20 17459209502779221974 13782708 43 18115043977843625618 14068700 686 17532379866080957002 14347332 77 13901636272537872821 15064981 194 16805899415849633589 15082195 135 18199455714232258969 19301679 30 13254517617489122749 19304144 158 17899414474395560636 19304671 126 18260536836498018149 19319366 153 17700984498955840816 19841028 212 17203314590273218287 21792938 703 15984544537249141028 23559900 14 18412267216216136498 23569914 152 18123740964046605167 25223398 141 17531540879102043946 3610482 184 15791738481554154871 4015057 19 18343013415827017801 6086070 43 18186515514855724320 6636798 310 15338825413951927990 6697151 62 18339359657072567150 9831232 110 18411695478612623278 > 958.24 20.43 4.38 3.6 13.44 0.14 -0.56 -4.31 18.31 -8.88 0.59 5.63 -1.66 7.38 > 2225.011 > 479.8 > 2 5 10 $$$$