4882579 -OEChem-04162400593D 60 63 0 0 0 0 0 0 0999 V2000 -5.0402 0.5315 -1.5943 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 -0.1392 -2.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 -1.0741 1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 0.0004 1.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8229 -0.2215 3.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 4.7495 0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 3.7862 -0.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6074 0.0075 -0.5253 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 -1.0866 0.4119 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8822 0.6098 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4372 -0.1576 -1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0391 -0.1153 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6568 -0.8467 -2.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6338 -0.2492 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3527 -0.8758 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7964 -0.0869 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 1.2403 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -1.0868 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -1.0743 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -1.0937 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 -0.3006 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 2.4035 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 -0.6477 1.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0572 -0.6538 1.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -1.5134 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -1.5070 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5166 -0.2089 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2649 -1.0447 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8045 -0.0610 -1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3424 -1.7563 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 3.6939 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8530 -0.7764 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6271 -1.6137 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 1.1684 3.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8465 1.6545 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0064 0.6020 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3346 0.8525 -2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5340 -0.7161 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1361 -1.1432 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9798 0.4051 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5808 -0.8625 -3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7387 -1.8841 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 -1.8404 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8959 -0.1766 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 1.4622 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 1.1889 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 -2.0440 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 2.1924 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 2.5670 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -0.3194 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -1.8585 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -1.8696 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9883 0.5909 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1771 -2.4131 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8578 -0.6762 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4549 -2.1623 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 1.4639 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 1.7673 3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 1.3503 4.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 5.5784 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 14 2 0 0 0 0 5 23 1 0 0 0 0 5 34 1 0 0 0 0 6 31 1 0 0 0 0 6 60 1 0 0 0 0 7 31 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 21 2 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 3 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 47 1 0 0 0 0 22 31 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 32 1 0 0 0 0 29 53 1 0 0 0 0 30 33 1 0 0 0 0 30 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 4882579 > 1 > 3 101 51 95 68 69 99 113 18 16 14 96 106 110 33 52 77 93 27 100 63 31 103 87 72 109 91 38 105 61 92 24 111 56 67 28 55 65 57 102 20 89 60 23 79 64 86 76 42 84 43 94 108 82 85 83 80 26 107 73 59 41 74 70 32 46 50 44 104 71 39 40 75 48 36 34 98 54 29 4 78 88 13 90 53 37 9 97 15 45 49 112 47 62 30 8 58 21 2 11 22 81 66 25 19 1 17 12 7 10 5 35 6 > 43 1 -0.08 10 0.3 11 0.3 12 0.28 13 0.28 14 0.57 15 0.34 16 -0.09 17 0.14 18 0.03 19 0.08 2 -0.56 20 -0.18 21 0.33 22 0.06 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.04 28 0.23 29 -0.15 3 -0.36 30 -0.15 31 0.66 32 -0.15 33 -0.15 34 0.28 4 -0.57 47 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.65 60 0.5 7 -0.57 8 -0.66 9 -0.57 > 11.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 3 6 7 31 anion 5 1 9 21 27 28 rings 6 18 19 23 24 25 26 rings 6 2 8 10 11 12 13 rings 6 27 28 29 30 32 33 rings > 34 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 004A809300000003 > 99.8876 > 61.053 > 10 15 13479132406730772502 10076449 9 17846500339499939835 10299344 5 14908183057570253991 10670039 82 18409732820872065588 10674148 151 13183018519143891342 11315181 36 17458061561422326591 11524674 6 8862940594058463217 12592606 108 15267058168677792207 12838862 33 9223236213262681331 13383665 225 18267313040760415437 13673619 4 17775845709540798441 14118638 360 18337955589314098126 14400156 266 18343021061317483261 15198563 99 18341327795856552349 15419008 47 18059852870073054856 16991971 28 18339921623731815559 16992752 21 18409450280674965213 17899979 19 16950567692027513597 20105231 36 17346599703558974575 21033648 29 17630296750914999315 21267235 1 16056880247689264691 21403212 168 15213016068613887162 21781055 127 9294458303049927291 21792961 116 17988649571454355570 22224240 67 14273453686980005482 23559900 14 17604138342882584639 23569943 247 15625676998644297198 24180151 214 17458344113417873889 24771293 8 16443345347536476079 249057 25 17823129030889308504 3552219 110 18113902637544970157 4258327 124 16298401183559428430 4403749 210 12974474178952523872 54039377 194 15626226822744410147 5758199 1 15502373430724330250 6058803 2 17682667429146406993 6691757 9 8430310256208532045 > 658.38 28.08 2.76 2.26 15 5.29 0.91 -10.44 -17.48 -3.68 0.14 3.79 0.09 1.12 > 1396.651 > 367.8 > 2 5 10 $$$$