53316281 -OEChem-04182408103D 65 68 0 1 0 0 0 0 0999 V2000 -1.8319 -4.4721 2.8083 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 1.0701 2.8448 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 1.8698 1.1721 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3018 3.1769 2.7951 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4912 -2.0197 0.0311 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 -3.1128 1.0026 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 -3.8712 -0.8350 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 0.6954 1.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9873 -0.0491 -0.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 2.0340 -0.9784 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 -0.2107 -1.8465 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 1.2908 -2.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 -0.5480 -1.0867 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1589 1.8708 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7292 0.6466 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 0.9920 -1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 3.2758 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 -1.6049 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 2.9837 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 3.1009 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 0.3290 -3.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 0.3807 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 -1.5511 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5983 -2.6273 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 1.9143 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 3.7811 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 -0.4643 -2.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -2.5196 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 -3.5960 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 1.6426 1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 3.5095 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 2.4403 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -3.5422 1.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7287 0.1036 -2.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 -1.7675 -2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3563 -1.9349 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 -0.6316 -1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -2.5029 -1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 2.1476 2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3795 0.4901 1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3468 -2.7198 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6665 -1.0047 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 3.7801 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 4.0005 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 3.9313 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9485 2.9529 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 3.4012 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 2.2337 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 -0.3269 -3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 0.8521 -4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7437 -0.7833 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 -2.6840 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 1.3141 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 4.6169 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 -2.4808 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0210 -4.3923 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 0.8120 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 4.1357 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 1.1191 -2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 -2.2251 -2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6052 -0.1696 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 -3.5172 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1469 1.1174 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6615 -0.5661 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2772 0.7786 3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 39 1 0 0 0 0 3 39 1 0 0 0 0 4 39 1 0 0 0 0 5 41 1 0 0 0 0 6 41 1 0 0 0 0 7 41 1 0 0 0 0 8 22 1 0 0 0 0 8 40 1 0 0 0 0 9 22 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 48 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 28 1 0 0 0 0 23 51 1 0 0 0 0 24 29 2 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 54 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 33 2 0 0 0 0 28 55 1 0 0 0 0 29 33 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 39 1 0 0 0 0 34 37 1 0 0 0 0 34 59 1 0 0 0 0 35 38 2 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 36 41 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > 53316281 > 1.2 > 1 19 5 73 26 59 31 63 111 92 99 97 72 52 94 69 95 84 11 67 33 108 112 76 42 96 45 102 103 100 48 44 105 22 46 20 80 41 87 85 3 56 104 82 78 77 62 81 18 91 27 39 7 13 49 109 50 38 25 83 34 47 55 89 6 106 74 32 35 57 61 71 54 68 37 64 36 93 110 65 43 88 107 15 58 8 90 66 12 60 86 17 101 28 75 24 40 9 70 14 30 53 2 21 98 79 16 4 10 51 29 23 > 54 1 -0.19 10 -0.52 11 -0.7 12 -0.82 13 0.53 14 -0.04 15 -0.12 16 0.55 17 0.51 18 -0.14 19 -0.14 2 -0.34 20 0.14 21 0.51 22 0.71 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 0.19 34 -0.15 35 -0.15 36 -0.14 37 -0.15 38 -0.15 39 1.16 4 -0.34 40 0.28 41 1.16 48 0.4 5 -0.34 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 7 -0.34 8 -0.43 9 -0.57 > 10.4 > 7 1 12 donor 1 9 acceptor 4 10 11 12 16 cation 6 10 11 13 14 15 16 rings 6 18 23 24 28 29 33 rings 6 19 25 26 30 31 32 rings 6 27 34 35 36 37 38 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8AB900000001 > 105.2236 > 35.522 > 11578080 2 17910990085789042401 12107698 1 18059848412286995061 12156800 1 17970077849113162956 12422481 6 17702083803992754616 12633257 1 18117262851957861089 12788726 201 18121523270346560846 13383661 66 11750648558094436009 13726171 33 17757578590882699941 14020679 6 18127136264406175825 14725015 67 18265049129090969271 17974551 9 18411426093878563007 19301679 30 17832718133947306539 19611394 137 18270113501857318594 20764821 26 18336553836030785711 22223350 30 18188503461907247171 23559900 14 18263938785492870141 3493558 16 15335469558751007625 35225 105 17116409049531953868 4112364 45 16056880217719140713 45266715 3 18190438594066788135 4616759 239 18120651328706708026 56638632 33 18336827473035007924 > 766.16 10.78 5.66 2.83 3.81 1.72 0.02 2.07 4.39 -2.51 2.81 -1.72 0.17 3.9 > 1667.974 > 417.9 > 2 5 10 $$$$