60158807 -OEChem-05102416043D 60 63 0 1 0 0 0 0 0999 V2000 -3.5551 2.1464 -0.4151 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 -5.3498 -0.0462 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 -4.4845 0.6947 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7485 2.8559 0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7108 1.6746 -1.1568 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 0.3696 2.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8217 0.0157 2.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4635 0.8492 -0.2020 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3512 3.0445 -0.4286 N 0 0 1 0 0 0 0 0 0 0 0 0 3.7414 1.6950 -0.7044 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 3.0099 0.8099 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 2.1887 0.5237 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 0.9711 0.6471 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6875 2.3780 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 3.1816 -1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4465 3.9170 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 -0.0911 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 3.8547 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 0.3962 1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 -1.4944 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 3.0188 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 2.1850 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 -1.9111 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 -2.3803 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 -3.2136 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 -3.6828 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6601 0.7604 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 -0.1605 4.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 -4.0994 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 -0.6431 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 -0.9745 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8449 -1.6095 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 -2.2721 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 -2.9072 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2553 -3.2385 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 0.3283 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 3.0020 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 2.2612 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 2.5777 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3355 3.9209 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 4.5801 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7908 4.5768 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -0.0708 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8475 0.2359 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 4.4680 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 4.5565 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 1.9102 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7278 -1.2316 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -2.0715 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6778 1.1317 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5046 0.7813 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3983 -3.5383 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 -4.3729 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -0.1267 4.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 -1.2011 4.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 0.4482 4.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -0.2335 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -1.3641 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 -2.5307 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 -3.6596 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 29 1 0 0 0 0 3 35 1 0 0 0 0 6 19 1 0 0 0 0 6 28 1 0 0 0 0 7 19 2 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 35 2 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 M END > 60158807 > 1.6 > 1 89 32 66 103 99 53 74 46 76 80 79 65 34 77 96 8 27 98 43 44 63 92 87 100 107 69 86 101 29 67 57 70 28 105 14 59 94 31 60 54 26 5 35 82 23 36 56 61 7 104 106 20 17 52 24 48 85 68 51 18 78 91 3 97 50 83 72 22 11 25 47 39 38 42 84 10 75 15 40 41 71 55 16 19 45 93 30 33 12 6 37 81 13 9 64 21 95 90 2 58 102 73 4 62 88 49 > 44 1 1.33 10 0.31 11 -0.23 12 -0.42 13 0.42 14 0.27 15 0.11 16 0.27 17 0.5 18 0.45 19 0.66 2 -0.19 20 -0.14 21 0.05 22 -0.3 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.4 28 0.28 29 0.19 3 -0.19 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 4 -0.65 47 0.15 48 0.15 49 0.15 5 -0.65 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.43 60 0.15 7 -0.57 8 -0.85 9 -0.81 > 9.2 > 8 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 cation 5 10 11 12 21 22 rings 6 20 23 24 25 26 29 rings 6 30 31 32 33 34 35 rings 7 1 8 9 13 14 15 16 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F35700000001 > 76.1234 > 40.617 > 10254770 206 17830155923508459274 10928967 22 18266201473338397590 11285246 1 17967527995369111971 13165053 137 16821644147038659995 14918310 93 14719352149105847522 15219648 89 17195495023208086667 15320467 1 18122339086816558126 17909252 39 17978220892252792249 19958102 18 18336529570003868165 20764821 26 18336835199644139702 20775438 99 17980721031190885677 20775530 9 18129100202631601518 21703447 108 18198051680816840108 3383291 50 18122621656608391613 345986 75 17129039436079859531 354706 35 17464261904279220468 4394409 98 17539944214048309054 44344687 77 18042974366635156779 463206 1 18411419467166024220 469060 322 18121510316656831520 5309563 4 18051133888940892086 9981440 41 17616257979380501351 > 661.2 10.97 7.03 2.18 9.42 3.8 -2.78 7.68 2.64 -2.8 1.44 -0.93 -0.18 -0.83 > 1395.968 > 373.7 > 2 5 10 $$$$