56840769 -OEChem-04262423063D 49 51 0 1 0 0 0 0 0999 V2000 -4.1521 -2.1147 1.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1219 -0.1803 0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 1.5508 -0.8188 N 0 0 3 0 0 0 0 0 0 0 0 0 4.1501 -1.5569 -0.5426 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 1.3845 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 0.7041 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 0.5139 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 0.4381 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 0.4650 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 2.7824 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -0.4411 -1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -0.6285 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2887 -1.4475 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 -0.7269 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 1.3894 1.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2891 1.4363 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 -0.7035 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 -0.9475 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 1.2156 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 0.0238 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 1.2902 2.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 0.2423 2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 -2.4969 -2.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 -3.0544 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0736 0.8622 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 2.3579 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 0.7970 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 1.3067 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 -0.2586 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 3.3120 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 2.5787 -2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 3.4587 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -0.3972 -2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 -1.4427 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 2.2195 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 2.3693 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 -1.5149 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 2.0139 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9978 2.0266 3.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6251 0.1570 3.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 -2.0435 -3.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1655 -3.2252 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 -3.0369 -2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -3.9221 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 -2.6558 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 -3.4143 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0157 0.5316 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2700 1.0251 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7812 1.7831 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 17 2 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 56840769 > 0.8 > 1 54 69 60 53 63 92 71 41 40 37 91 44 77 78 56 59 66 29 3 61 15 87 74 97 68 96 42 17 75 80 22 64 36 85 35 65 57 6 51 11 83 43 27 38 90 95 73 31 55 28 4 48 88 9 26 33 89 5 46 8 67 58 72 30 52 98 81 70 19 34 84 86 20 12 32 93 14 16 13 76 23 24 7 10 25 18 47 94 21 39 45 2 50 62 49 82 79 > 32 1 -0.36 10 0.37 11 -0.15 12 0.31 13 0.17 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.14 24 0.28 25 0.28 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 0.37 6 0.14 7 0.1 9 -0.14 > 6 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 6 4 7 8 11 12 13 rings 6 8 12 15 17 21 22 rings 6 9 14 16 18 19 20 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0363524100000001 > 111.0672 > 35.558 > 10794284 68 17540539450410396048 10928967 22 17022623108717345883 11112241 14 17632002148276984819 114674 6 18201162036103801574 12596602 18 15841544206534579879 12633257 1 18187087273686783919 13533116 47 17703516497639543367 13583140 156 16845000333907679159 13675066 3 18272086089250150981 14528608 73 8502370014867635949 14863182 85 17604141533278940546 15142526 21 16054597738880116034 15537594 2 16805327703656344115 1813 80 16732703861293824213 19377110 9 15913034470015981077 1979834 28 18202848755337688566 20511986 3 15051434012405670305 20626108 58 16877653561678595308 21033648 29 18059563655449127817 21315763 191 15791733001507805049 21859007 373 18195236729545506245 22122407 14 16630813231302361011 23522609 53 16010181686976726653 23559900 14 18338813272322580557 3004659 81 17822020791207452988 338550 245 17095517353520520610 351380 3 16515397447925804793 38570 142 16127809824760091312 463206 1 17240477009597254266 474 4 14764634131046770829 497634 4 12685093666688728703 508706 21 18334861645008452823 5104073 3 18188781672993363649 5281201 14 12324236148674281574 5924683 9 18128526249542199591 6823239 73 18337126626102455190 7471813 234 15502650452515806860 8988823 20 17203609259436420997 960060 61 15068627084239951757 9841814 1 17967533497534065276 > 492.79 14.56 2.52 2.25 16.42 1.2 0.31 0.7 6.96 -0.8 -0.5 -3.21 0.23 3.23 > 1058.864 > 272.9 > 2 5 10 $$$$