60192525 -OEChem-05082417343D 79 83 0 1 0 0 0 0 0999 V2000 -0.4315 1.1830 0.9935 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7656 1.3730 -0.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 5.2279 -1.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0618 -1.6967 -1.1585 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 1.6546 -1.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 1.7268 1.0618 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0866 -1.4271 -1.9098 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 1.9396 -0.9755 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8775 1.2480 0.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2471 1.2231 -1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 2.0090 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 3.0385 -2.0751 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1303 1.9879 -1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -0.5310 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 0.8809 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 -1.2639 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 0.1471 1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 -0.6691 1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 -2.6292 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0283 0.0086 2.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -2.6987 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 3.8404 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 3.0731 -3.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 0.4136 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 2.7670 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 -1.1138 -3.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2977 -0.7792 1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -3.8143 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 0.5885 3.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6201 -3.8949 -2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 -0.1485 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 -5.0183 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7216 -0.2057 3.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8144 0.4808 3.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 -5.0557 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -0.6954 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0379 -0.1221 1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 -1.2159 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1415 -0.6426 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9849 -1.1896 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 2.9747 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 0.2201 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 1.4195 -2.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 0.1497 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 1.7938 2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 3.0807 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 3.4887 -2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0130 2.3779 -2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 2.6683 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 0.9950 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 0.3825 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 -0.8073 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 3.6986 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 3.5827 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 2.7453 -2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7812 2.4392 -3.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 4.0940 -3.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -0.3307 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 0.4551 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 2.8218 2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 2.6092 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7954 3.7483 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -1.8885 -3.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 -0.1572 -3.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 -1.0969 -3.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0236 -1.3041 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 -3.8016 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 1.1282 4.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 -3.9330 -3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -5.9335 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7604 -0.2907 3.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 -6.0012 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 0.9322 4.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 5.7045 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 -0.7461 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1742 0.3013 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5957 -1.6455 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1178 -0.6158 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8506 -1.5958 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 74 1 0 0 0 0 4 40 1 0 0 0 0 4 79 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 66 1 0 0 0 0 28 32 1 0 0 0 0 28 67 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 73 1 0 0 0 0 35 72 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 77 1 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 M END > 60192525 > 1 > 1 24 17 7 27 18 26 5 32 9 31 12 21 11 4 23 6 3 22 25 29 20 2 13 8 10 16 28 14 15 30 19 > 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.53 40 0.08 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 79 0.45 9 0.28 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 34 rings 6 19 21 28 30 32 35 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0396770D00000001 > 125.7097 > 55.911 > 10290309 65 18194691371662253670 10305334 12 17273994461855319971 10928967 22 18334852840657663010 11387372 6 17845110497464582382 11607047 141 17248092447104081907 11607047 403 18119248368953764201 12082328 90 17240773844405857466 12156800 1 16448737232521336409 12608794 3 18342188764488115381 12633046 712 17845651590033847320 13135754 10 17676778578123209825 13690498 29 18260272954018087772 14114206 34 16443604879313774292 14856354 85 17240773843303220064 14950920 106 17845094146127947602 15361156 5 17749664194890845252 15444296 8 17531826722065353395 15484559 13 17029906063281568309 20764821 26 17606125219569404762 22907989 373 13985481747526751107 3383291 50 18335688430491218973 484985 159 18131346384665233198 5080951 261 17751051688628890620 508706 21 18339344341198428918 513202 73 18041008327304253922 > 784.76 12.79 5.57 3.69 35.41 2.7 -1.32 4.89 -3.84 -5.69 4.07 -5.13 -1.42 1.68 > 1696.59 > 431 > 2 5 10 $$$$