21103200 -OEChem-05072421533D 69 75 0 0 0 0 0 0 0999 V2000 -4.9187 -0.0710 2.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 -1.9976 -0.6282 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0871 -0.3028 0.5299 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1548 0.6397 2.2927 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7727 -1.0022 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 1.7484 0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3161 -2.4248 1.2335 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0862 -0.9259 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6729 -2.2859 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8624 -0.0223 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 -2.9038 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -0.7148 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 -2.6226 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3843 0.0348 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9146 0.0664 1.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0346 0.6134 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -1.9728 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0151 -0.1231 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3358 1.0598 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 -1.6647 -2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 -1.6786 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3376 0.3227 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9906 0.9077 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 -1.0624 -1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 -1.0761 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 -0.7680 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 -0.1433 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 1.2125 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9837 -0.4864 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 2.1750 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1755 0.9065 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0674 -1.3286 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 2.6329 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6523 2.6472 -1.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4438 1.4057 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3325 -0.8188 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5215 0.5542 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 3.5626 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 3.5770 -1.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 4.0347 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4269 -1.7050 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5001 -1.0924 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -2.1993 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5342 -2.9654 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 0.2675 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1461 0.9100 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2456 -3.8432 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 -3.1554 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0846 -0.8585 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8933 -0.0353 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -2.6305 -2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -3.6744 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3750 1.0094 3.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5312 -0.5694 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8357 1.5089 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 -1.8888 -3.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 -1.9206 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8733 0.2180 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0188 1.2443 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 -0.8291 -2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -0.8558 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 -2.4070 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 2.2752 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 2.3008 -2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6060 2.4809 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4970 0.9798 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 3.9188 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 3.9445 -2.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 4.7583 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 53 1 0 0 0 0 5 27 2 0 0 0 0 5 29 1 0 0 0 0 6 28 2 0 0 0 0 6 31 1 0 0 0 0 7 41 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 17 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 54 1 0 0 0 0 19 23 1 0 0 0 0 19 55 1 0 0 0 0 20 24 1 0 0 0 0 20 56 1 0 0 0 0 21 25 2 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 2 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 32 62 1 0 0 0 0 33 38 1 0 0 0 0 33 63 1 0 0 0 0 34 39 2 0 0 0 0 34 64 1 0 0 0 0 35 37 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 37 66 1 0 0 0 0 38 40 2 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 M END > 21103200 > 1 > 1 43 45 70 80 55 57 46 99 85 4 97 76 79 47 18 102 16 100 56 37 82 31 30 6 42 73 69 64 17 89 35 78 26 66 74 39 61 98 71 81 13 77 63 68 25 65 101 19 24 33 22 10 27 58 51 49 96 2 88 83 93 75 11 72 5 54 41 34 86 3 62 59 20 36 67 50 87 44 84 92 60 29 7 95 90 53 21 8 38 91 23 48 15 28 9 94 40 12 52 14 32 > 54 1 -0.57 11 0.27 12 0.27 13 0.41 14 0.12 15 0.69 16 0.12 17 -0.14 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 0.31 28 0.31 29 0.31 3 -0.48 31 0.31 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.07 37 -0.15 38 -0.15 39 -0.15 4 -0.55 40 -0.15 41 0.48 5 -0.62 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.56 8 0.3 > 6.2 > 13 1 1 acceptor 1 2 cation 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 3 4 14 15 16 rings 6 14 16 18 19 22 23 rings 6 17 20 21 24 25 26 rings 6 2 8 9 10 11 12 rings 6 29 31 32 35 36 37 rings 6 30 33 34 38 39 40 rings 6 5 6 27 28 29 31 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0142026000000001 > 129.2207 > 66.119 > 10190108 129 18261388928603506898 11050421 43 18114741517614879381 11146851 88 18342739624530533305 11456790 92 18334017194339399409 13008946 267 18050567636960453796 13150687 139 10087642637574805620 13560911 23 18265887145714429995 13811026 1 18334574607700265276 14117953 113 18271815617837117797 14395042 24 18410005568871493312 14675019 173 17530683233777200901 14705955 166 17385718055490466941 15419008 145 18411136892277162321 15669420 48 12607406598501464155 15840311 113 17846222124952403782 16087824 20 18412825789540360772 19302320 297 18410863195660083333 20105231 36 14634866440596117642 21591340 7 18131626807654784967 24771293 8 17917717873143899441 24893992 56 18261394485985498787 249057 3 18410575106517977023 3178227 256 18113338621943299758 4144715 1 18120946258729007098 45377200 153 14490479677479611434 6058803 2 17907856559112017326 6371009 1 18201729453207948985 99344 41 18202001045090547263 > 808.01 32.75 3.61 1.73 18.34 2.7 -0.09 -3.51 -15.19 -3.58 1.27 1.73 0.13 -2.34 > 1814.899 > 421 > 2 5 10 $$$$