67014798 -OEChem-05072412213D 63 67 0 1 0 0 0 0 0999 V2000 3.5453 -2.7043 1.7181 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 -4.8587 1.4656 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -3.8415 2.9294 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.4945 -0.2071 -0.7743 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6687 1.0271 0.8913 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 -0.2357 1.1534 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 -1.4043 0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7945 1.1984 -0.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 0.6293 -0.9253 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 0.4660 -2.9187 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 0.8973 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 0.0714 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9303 1.4968 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0898 -0.3280 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1261 -1.1356 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 1.1876 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 1.7523 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1263 0.6356 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -2.2841 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 1.5296 0.4956 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4639 0.1933 -1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 2.9002 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3821 0.6353 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 -2.4518 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 0.7410 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -3.2190 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 1.4151 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 -0.1219 -2.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 -3.5544 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 -4.3216 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 3.1721 1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 3.8913 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -4.4894 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 0.0351 -3.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 -3.7337 1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 4.4352 1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 5.1545 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 5.4265 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0765 2.5318 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8338 1.5064 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 2.1346 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 2.7778 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0246 1.0036 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9975 -0.3978 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 0.7896 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 1.3191 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5202 0.2491 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6111 1.6447 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 -1.7255 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 0.4061 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 1.6293 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8392 2.1191 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 -3.1032 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -0.4708 -3.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 -5.0492 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 2.4088 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 3.7191 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 -5.3549 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 -0.1881 -4.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 4.6470 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 5.9279 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 6.4103 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6385 -0.1862 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 23 1 0 0 0 0 4 63 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 8 46 1 0 0 0 0 9 21 2 0 0 0 0 9 25 1 0 0 0 0 10 25 2 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 19 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 20 45 1 0 0 0 0 21 28 1 0 0 0 0 22 31 2 0 0 0 0 22 32 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 26 30 2 0 0 0 0 26 53 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 34 2 0 0 0 0 28 54 1 0 0 0 0 29 33 2 0 0 0 0 29 35 1 0 0 0 0 30 33 1 0 0 0 0 30 55 1 0 0 0 0 31 36 1 0 0 0 0 31 56 1 0 0 0 0 32 37 2 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 36 38 2 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > 67014798 > 1.2 > 1 34 19 122 18 72 53 97 70 126 63 57 21 133 36 23 73 56 55 44 66 93 127 58 59 32 9 14 65 38 100 31 110 43 47 118 49 8 37 29 109 117 35 124 77 12 135 86 40 91 121 69 83 125 75 28 74 87 60 88 89 96 79 82 27 48 104 95 17 46 113 41 15 105 7 106 90 51 116 134 67 94 16 98 119 33 102 137 5 52 123 132 24 120 128 11 101 64 78 112 80 61 3 99 22 26 111 76 71 107 103 129 13 131 30 25 39 45 20 130 62 68 81 6 10 54 136 4 42 114 108 50 115 2 85 84 92 > 48 1 -0.34 10 -0.62 13 0.26 14 0.54 15 0.31 16 -0.15 17 -0.3 2 -0.34 20 0.51 21 0.31 22 -0.14 23 0.28 24 -0.15 25 0.72 26 -0.15 28 -0.15 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.16 35 1.16 36 -0.15 37 -0.15 38 -0.15 4 -0.68 41 0.15 42 0.15 46 0.4 49 0.15 5 0.31 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.71 60 0.15 61 0.15 62 0.15 63 0.4 7 -0.57 8 -0.87 9 -0.62 > 9 > 12 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 donor 1 9 acceptor 3 6 7 14 cation 4 8 9 10 25 cation 5 5 6 11 14 17 rings 6 19 24 26 29 30 33 rings 6 22 31 32 36 37 38 rings 6 7 11 12 14 15 16 rings 6 9 10 21 25 28 34 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03FE908E00000001 > 105.7908 > 61.048 > 10305334 12 18198610233045198592 11331351 85 17401491442774968755 11505856 67 17038114372849664029 11578080 2 15830356847547388234 12741549 16 17978773624267922907 12788726 201 17331384880205940458 131258 43 17624995828283625054 14020679 6 18268710683638387800 140371 6 17185879389614880549 14725015 67 18273210906709918224 14955137 171 18196097646812437926 19304152 47 16401673096746090832 20554085 129 18337121136743971197 21049683 118 18198613535189519840 376196 1 17915470608087880269 5109719 28 18200051654425177609 6036956 94 16972232748921409581 > 724.45 12.11 7.52 2.53 32.21 1.78 -1.29 -10.38 3.03 -10.99 4.23 -2.41 1.17 -1.27 > 1596.241 > 391.5 > 2 5 10 $$$$