3115 -OEChem-04262422393D 62 64 0 0 0 0 0 0 0999 V2000 -1.9368 1.6229 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 -1.5532 -0.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0767 -2.0581 0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7762 1.8845 1.7029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 2.4434 0.2497 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -2.6444 0.8533 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -0.5101 0.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 0.7317 -0.0983 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5260 -1.6097 -1.1765 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7164 -0.5200 -0.7401 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2995 0.0947 0.2414 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0126 2.4858 0.3438 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4800 2.8453 -1.4699 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 1.1751 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 -1.1162 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 1.1436 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 -1.5160 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 0.3459 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 2.4362 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 -0.5493 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 -2.4124 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 0.8072 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8576 -0.6820 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 -0.5703 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2827 -1.4001 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 3.6189 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 -3.8965 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7967 0.0937 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0742 -0.3844 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8772 -1.4377 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1093 -0.3238 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9152 -2.6190 -2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7272 0.7963 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0432 2.1242 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5575 1.1538 1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 -0.7149 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 3.3448 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 0.4534 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -3.1825 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -1.1015 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 1.4806 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 3.8735 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 4.4492 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 3.4054 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 -4.6583 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4666 -4.2072 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3732 -3.7492 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 0.9078 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5839 -2.0744 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1727 -0.0898 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6555 -1.2574 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0369 -0.0060 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6868 -3.1051 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1909 -2.1381 -2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4338 -3.3583 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7906 0.8929 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6565 0.5690 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1056 -0.3882 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6482 1.2797 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5204 3.3635 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6991 1.8879 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9249 3.7067 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 24 2 0 0 0 0 3 25 2 0 0 0 0 4 35 2 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 7 40 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 8 41 1 0 0 0 0 9 23 1 0 0 0 0 9 30 1 0 0 0 0 9 32 1 0 0 0 0 10 25 1 0 0 0 0 10 31 1 0 0 0 0 10 52 1 0 0 0 0 11 29 1 0 0 0 0 11 35 1 0 0 0 0 11 58 1 0 0 0 0 12 34 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 34 2 0 0 0 0 13 62 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 30 49 1 0 0 0 0 31 33 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 35 59 1 0 0 0 0 M END > 3115 > 1.2 > 1 80 57 89 10 74 27 32 105 43 94 48 112 61 91 114 17 69 76 22 99 62 47 44 81 37 106 38 108 9 41 51 30 54 83 97 33 95 16 21 111 68 86 109 53 87 56 31 72 55 29 103 82 104 100 34 90 8 110 58 3 73 52 84 107 85 93 26 79 36 42 49 67 40 24 50 2 63 101 66 46 75 71 96 60 39 77 64 78 25 23 13 15 92 11 88 59 35 65 102 5 14 113 98 45 28 20 70 12 6 18 19 4 7 > 49 1 -0.57 10 -0.73 11 -0.49 12 -0.85 13 -0.85 14 -0.24 15 0.06 16 0.06 17 -0.24 18 -0.15 19 -0.3 2 -0.57 20 -0.15 21 -0.3 22 0.71 23 -0.24 24 0.71 25 0.71 26 0.26 27 0.26 28 -0.15 29 0.06 3 -0.57 30 -0.3 31 0.3 32 0.26 33 0.06 34 0.44 35 0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.37 48 0.15 49 0.15 5 0.05 52 0.37 58 0.37 59 0.06 6 0.05 60 0.4 61 0.4 62 0.4 7 -0.49 8 -0.49 9 0.05 > 13 > 17 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 1 8 donor 1 9 cation 3 12 13 34 cation 5 5 14 16 18 19 rings 5 6 15 17 20 21 rings 5 9 23 28 29 30 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 16 > 00000C2B00000001 > 58.8441 > 86.314 > 10391435 84 18339922714332008658 10580692 12 18411138027039532515 10669705 162 18272097050296938415 10674148 151 17968093140003660913 10864689 126 18408047303274109258 10917259 69 18268148648671600401 11211813 128 8430309148260119081 11211813 89 18407759239937989293 11408170 132 18260555541154452308 12202916 173 18413110567484416574 12643181 29 18333449867740878939 12758862 11 18412824681581054833 12838862 33 18339068367985211634 12857493 111 18412826871846239357 13008946 113 17097762462740060959 13811026 1 18412826889225490088 13885169 127 18411702067434728965 14279260 333 18202000976945628525 14294032 229 17386562445644304757 14400156 413 18059567053301841344 14675019 173 18113059350438618581 15183329 4 18334011679896738307 15392192 104 14907902700112936572 15461852 350 14045741508820861817 15510794 2 18272371941536897638 16087824 20 18335983048622645821 19841028 212 18113896006242514386 20105231 36 17313674875442146379 21792934 111 18342171194352310360 22149856 69 18130526171341202322 23559900 14 18267585895890380057 2747138 104 18342184388839412090 3004659 81 18040717008716168330 335352 9 18408322186081642597 4144715 1 17970917880623930875 437815 12 18412829096701569141 6126387 218 18342737420716399329 6371380 46 18408039628657226299 > 651.98 33.54 3.69 1.15 15.03 0.12 -0.17 1.63 -2.64 -4.95 0.53 0.75 -0.4 5.47 > 1389.074 > 362.9 > 2 5 10 $$$$