71759580 -OEChem-05112401323D 70 75 0 1 0 0 0 0 0999 V2000 8.0421 2.3246 -2.6334 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 -3.5274 2.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 2.0400 1.4442 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 -5.2721 -1.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 2.4177 -2.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 1.4259 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 -0.0551 1.4977 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -3.2571 0.3395 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 0.1994 0.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 0.2621 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 0.9266 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 1.2331 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 0.5149 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -1.2443 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 -1.9902 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 -1.5369 1.3057 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4527 -2.0659 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 2.8440 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 -3.3335 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 -2.2392 2.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 0.8270 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -1.8975 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 3.0688 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 -4.4277 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 -2.9843 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 -4.2302 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5935 2.8447 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1258 3.5065 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 0.7421 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9547 3.0583 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 3.7201 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4015 3.4960 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2834 -0.0292 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 2.0481 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 -6.5229 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 2.2143 -3.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2486 0.5054 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 2.5827 -1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1158 1.8114 -1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 1.6934 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 0.2519 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 2.1278 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 0.7930 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 1.5839 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 0.0182 2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -1.7767 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 3.4255 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9396 3.2738 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 -4.0260 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 -2.3369 3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1766 -1.6945 3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 -0.9401 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 -5.3701 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5322 -2.8441 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 -0.7671 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 -3.9544 3.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 3.6853 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7225 2.9056 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8348 4.0607 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4611 3.6626 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3986 -1.0482 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 2.6859 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 -7.2365 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -6.9141 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 -6.4634 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6672 1.8761 -3.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 3.1484 -3.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8743 1.4192 -2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1034 -0.0948 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9129 3.5973 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 35 1 0 0 0 0 5 27 1 0 0 0 0 5 36 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 49 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 57 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 37 1 0 0 0 0 33 61 1 0 0 0 0 34 38 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 39 2 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 38 70 1 0 0 0 0 M END > 71759580 > 1 > 1 123 78 69 75 125 117 105 47 119 30 90 55 21 121 100 62 60 81 77 109 94 22 103 79 11 34 114 19 16 71 99 122 98 129 115 70 51 29 56 127 106 111 36 73 31 93 45 2 108 63 128 102 39 54 113 80 68 7 74 4 86 88 52 24 87 72 59 10 14 41 65 107 42 97 32 116 37 64 48 38 84 85 12 8 118 96 95 58 20 104 26 49 76 18 66 43 46 50 17 83 13 110 82 101 28 57 33 40 67 25 126 53 3 9 92 61 27 91 130 44 6 120 23 89 35 124 112 15 5 > 52 1 -0.19 10 0.16 11 0.21 12 0.21 13 0.3 14 -0.16 15 -0.33 16 0.48 18 0.41 19 -0.15 2 -0.68 20 0.28 21 0.69 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 0.28 37 -0.15 38 -0.15 39 0.19 4 -0.36 49 0.27 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.69 60 0.15 61 0.15 62 0.15 69 0.15 7 -0.66 70 0.15 8 0.03 9 -0.55 > 9.2 > 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 8 donor 1 9 donor 4 6 10 11 12 rings 5 8 14 15 17 19 rings 6 17 19 22 24 25 26 rings 6 23 27 28 30 31 32 rings 6 29 33 34 37 38 39 rings 6 7 10 13 14 15 16 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0446F6DC00000001 > 131.1476 > 76.308 > 10190206 1 18336543927530684628 10794284 68 18190762996993572435 10985338 15 18196957499343465045 11445158 3 17756974615279626790 11621639 254 17828223304347404332 11991303 11 18409166601941739967 12788726 201 18191858144470267570 13540713 4 17773868882740815504 13540713 5 18188192261561932530 13690498 29 18198346358343729038 13757389 114 18341059592032678965 13911987 19 18337101251615901709 14114211 80 18270409273972951817 14294032 229 18339654415765900953 14556957 393 17973456678494467132 14790565 3 18269830922482896537 14930077 153 18117003384409224532 15198563 99 18196372743767287767 15392192 104 18267030458542466617 15444296 8 17984710171077411223 15705408 1 16974192606674865927 15950262 2 16084148016057053869 16992828 155 18040151812026205012 17980427 26 16951394430487906130 18365409 1 18411981399433697661 19319366 153 17627484079479598785 21033650 10 18190174770957251394 21365058 27 18270689662734185017 21583282 1 17823711776115213230 21772528 278 18342179921588569677 244849 19 17345457358005701136 3103668 31 18268986661030689823 3388396 114 17325509077383424444 3552219 110 15361392005764668242 563151 40 18409453578650400259 6036956 94 17611203932729960948 6058803 2 18189312663742357378 6703917 75 18272101461471204121 6898599 12 18411706512646655396 9658208 31 18201146702848554224 > 751.93 16.52 7.88 2.33 23.22 12.29 0.35 -22.2 10.53 -13.5 3 0.76 -0.4 -5.32 > 1654.715 > 408.7 > 2 5 10 $$$$