60193827 -OEChem-04262423133D 71 75 0 1 0 0 0 0 0999 V2000 2.7141 -1.0165 2.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2831 0.1704 -0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7261 -0.8389 1.9174 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3079 3.0227 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -2.2575 -1.2006 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0879 -1.7600 0.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 -1.2937 -0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7595 1.2637 -0.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 -2.8868 0.9279 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3208 -2.8466 -0.5885 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1004 -1.8962 1.1150 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9086 -2.1323 -0.1583 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3565 -2.4865 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -1.9603 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 -2.1469 2.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 -0.9526 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -3.0166 -2.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 -1.3772 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 -0.9898 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 -0.3294 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2306 -0.5410 -1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 -0.3389 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9893 0.5479 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 0.2944 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1409 2.4968 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 1.5430 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2021 3.5030 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7585 2.5179 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1853 3.8092 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1547 0.2408 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9393 1.6864 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2699 1.0723 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0545 2.5181 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2198 2.2110 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1879 4.1701 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 -3.8875 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5581 -3.8566 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.8662 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -3.0589 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 -1.8658 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 -3.3644 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 -3.0361 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -2.2730 3.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 -2.5310 -2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 -3.0632 -3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 -4.0419 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6448 -1.5093 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 -0.0804 -2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -2.2551 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2107 -1.1983 3.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6616 0.3988 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 -0.8824 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1772 -0.5158 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 0.7492 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5033 2.9570 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5073 2.2991 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1204 0.6141 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0803 1.9516 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7477 3.1025 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7187 4.4299 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3790 2.7449 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4138 2.0473 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6721 4.3657 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9941 4.4482 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2158 -0.6449 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 1.9437 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1753 0.8276 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9467 3.3864 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0209 3.8881 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4238 4.8618 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1450 4.7004 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 50 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 49 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 34 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 60193827 > 1 > 1 87 132 34 33 84 123 134 85 31 55 110 50 81 37 79 135 131 98 138 54 128 22 59 104 17 116 89 29 133 69 139 56 126 68 40 58 10 93 136 44 21 73 23 74 124 118 41 90 4 100 125 11 96 25 28 35 42 65 130 70 26 114 72 39 101 43 52 75 8 47 19 76 122 13 60 102 77 15 119 103 38 99 27 64 109 66 121 71 113 53 107 36 80 67 111 94 137 32 106 9 83 78 49 108 51 20 91 86 112 127 18 46 129 45 14 120 48 12 82 117 63 7 105 88 92 30 97 2 62 5 115 24 3 95 61 16 57 6 > 38 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.27 18 -0.15 19 0.62 2 -0.57 20 -0.01 21 -0.15 22 0.3 23 0.03 24 0.27 25 0.27 26 0.27 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.28 4 -0.36 47 0.15 48 0.15 49 0.37 5 -0.81 50 0.4 6 -0.47 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.73 8 -0.81 > 10 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 6 23 30 31 32 33 34 rings 6 6 14 18 19 20 21 rings 6 8 25 26 27 28 29 rings > 35 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 03967C2300000001 > 90.5532 > 66.443 > 10280341 67 18272356603840113760 10533779 1 18411410704948346685 10740516 88 9943516453750358325 10930396 42 16443058422720857789 11135609 201 18261385633756942095 11421887 103 18410564089764670668 11621639 254 17985541406447930591 117089 54 10087638212809418805 12120059 9 9438561194211732988 12166972 35 10447925079324033194 12422481 6 15430578629378405522 12895837 130 18271242823797457543 12975358 362 18191893273124676604 14359421 15 12103847830590975493 14394314 77 18334293175637038557 14931854 50 14333414436523871677 15131766 46 18343292682530784863 15152005 77 11097853012642336289 15347591 1 18412545435962077998 15439362 3 18343023268587847286 15510800 12 7925643202030013872 15840311 113 18261391122894081582 16126227 98 18410575110828495893 16994733 274 18413102879191314810 19438510 23 18334011713839940306 2026 5 10447662287787876700 20691028 202 18337389448120867748 21033648 29 18040440996764336994 21298829 104 18412545413843072132 21307412 95 12535335823467582893 21424621 283 18408886265500939706 22899556 56 17824273819809897810 24771293 8 18408040711020887277 2748736 6 18410854382619112124 2838139 119 18198902694622033630 3862424 121 12031213091399909340 3918712 181 18410570652352704033 393628 194 18410012173607970437 406291 66 8935000369312380748 4112364 45 18041272180283435130 44802255 64 17560242543075091822 50009960 94 11747231181540017153 504843 32 18129664252609516782 5372103 7 18273497870880932604 563151 74 17385721374661228346 5718773 13 9223230741036723868 5776283 40 18060133279766124313 6201320 82 18270977807526691696 6327066 14 18343020008216383318 636775 8 8141821504010365544 6698420 124 18333733502970153650 6712543 237 15285359518062664985 9980921 177 18115010928412590194 > 676.88 25.77 4.97 1.82 12.31 3.28 0.43 45.46 0.16 0.74 0.23 0.33 -1.42 -1.32 > 1451.701 > 376.9 > 2 5 10 $$$$