44357181 -OEChem-03292405493D 59 62 0 1 0 0 0 0 0999 V2000 2.1429 3.4769 -0.6147 P 0 0 2 0 0 0 0 0 0 0 0 0 4.1616 1.8212 0.7421 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.9895 -0.2882 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 1.1638 -2.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 -2.2476 -2.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4268 -1.8341 2.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 2.3280 -1.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -3.8396 0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 0.4741 -0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8511 2.7635 0.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 4.5475 0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 1.3769 2.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 4.0558 -1.6191 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 2.4750 0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -1.1213 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6541 -3.1119 -0.1413 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4115 -1.5320 -0.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2569 0.8875 1.0693 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5391 1.5226 1.6567 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4469 0.2700 0.9377 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 0.1447 -2.0956 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3376 -1.1957 -1.9928 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0424 0.3095 -0.7031 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7371 -1.2944 -0.5152 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8033 -1.9112 -0.1804 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8215 -2.1408 0.9663 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5377 -3.6346 0.8829 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7499 -4.2301 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 1.7405 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 -0.6372 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 -0.1313 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2109 -1.9374 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 -0.4041 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 0.4703 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 1.6637 1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1367 0.1845 -2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 -1.2771 -2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -0.2731 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 -2.2707 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 -1.8995 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 -1.5299 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 -4.0872 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 -4.9486 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 -4.7470 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6076 1.7422 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 2.3361 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -3.0155 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2941 -0.5334 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 -0.6338 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 0.9879 -3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 -3.0877 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 -2.8086 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 -2.0308 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 -4.7995 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8122 2.5167 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 4.2505 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 2.0037 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8355 -0.5145 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0533 0.9193 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 13 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 14 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 26 1 0 0 0 0 6 53 1 0 0 0 0 7 29 1 0 0 0 0 8 27 1 0 0 0 0 8 54 1 0 0 0 0 9 30 1 0 0 0 0 11 56 1 0 0 0 0 12 57 1 0 0 0 0 15 24 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 16 47 1 0 0 0 0 17 32 2 0 0 0 0 17 33 1 0 0 0 0 18 31 1 0 0 0 0 18 35 2 0 0 0 0 19 34 2 0 0 0 0 19 35 1 0 0 0 0 20 34 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 29 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 35 55 1 0 0 0 0 M END > 44357181 > 1.6 > 2 64 8 108 5 61 6 107 41 90 95 60 118 17 39 102 128 123 42 130 25 22 43 1 66 49 19 86 120 11 96 7 10 84 31 127 35 122 116 52 89 46 40 29 112 58 57 63 18 13 23 91 56 68 50 47 15 114 131 45 55 38 48 100 54 115 12 119 129 87 133 134 16 27 126 9 69 71 34 111 124 105 44 83 20 65 33 37 72 106 32 4 28 81 75 70 26 103 73 97 21 62 78 113 117 79 132 101 30 109 76 125 36 80 88 3 93 82 121 14 51 98 59 77 94 24 67 53 85 74 92 135 99 104 110 > 46 1 1.51 10 -0.54 11 -0.77 12 -0.77 13 -0.7 14 -0.7 15 0.05 16 -0.9 17 -0.57 18 -0.57 19 -0.62 2 1.51 20 -0.9 21 0.28 22 0.28 23 0.28 24 0.54 25 0.27 26 0.28 27 0.28 28 0.27 29 0.28 3 -0.56 30 0.28 31 0.11 32 0.04 33 0.23 34 0.41 35 0.47 4 -0.68 47 0.36 5 -0.68 50 0.4 51 0.4 52 0.15 53 0.4 54 0.4 55 0.15 56 0.5 57 0.5 58 0.4 59 0.4 6 -0.68 7 -0.55 8 -0.68 9 -0.55 > 11 > 23 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 16 cation 1 16 donor 1 20 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 1 8 donor 3 15 17 32 cation 3 18 19 35 cation 3 19 20 34 cation 5 15 17 31 32 33 rings 5 16 25 26 27 28 rings 5 3 21 22 23 24 rings 6 18 19 31 33 34 35 rings > 35 > 5 > 2 > 0 > 0 > 0 > 1 > 3 > 02A4D63D00000002 > 39.4811 > 117.003 > 12107183 9 18126574414212088121 12422481 6 18340489954926077389 12717326 69 17753070546644322859 13165053 68 18264491866603598299 13533116 47 18411421700417078171 1361 2 18408604785881245418 13785724 45 18197227953138974470 14114211 80 18119539975488898380 14739800 52 17917144009188222497 14784336 7 17553181604461909127 15328829 1 17844789568675458047 15392192 104 17679033827243688761 17818456 19 18060706069826821177 17980427 23 18059012758080832975 1813 80 17313961709899439503 20511986 3 18059848510765423929 20739085 24 18412545375441177590 21421861 104 18409724076133982544 23559900 14 17488481684380680551 3117164 225 18340207371831720281 3493558 16 17414444883407583539 3633792 109 18263345011329305031 394071 54 18334011709265222691 460360 51 18334569110316577061 5104073 3 18270419256257319043 77296 10 18409735075829869643 86090 222 17095534984577250251 9555976 147 17561086848500526051 9981440 41 18129675230766742915 > 627.66 13.68 5.26 1.85 15.57 0.76 0.37 -0.77 -6.52 -9.07 0.27 0.38 0.25 -2.01 > 1302.724 > 360.6 > 2 5 10 $$$$