130976 -OEChem-04262411343D 62 68 0 0 0 0 0 0 0999 V2000 2.7938 -0.2956 -1.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 2.0743 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 -0.1336 -0.9328 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 0.6390 -0.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 3.7429 0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -2.3776 -1.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 0.0380 -0.8045 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8219 3.2086 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 4.3154 0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5924 2.3317 0.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5154 -4.0280 -0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4895 -1.9364 3.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8452 -4.7021 -0.9759 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -2.4563 3.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 0.8165 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 1.6562 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 0.9198 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 -0.3638 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 0.9263 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 -0.1648 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 -1.4564 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 2.9510 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -1.3324 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4387 1.3945 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 2.0983 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 1.0205 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 2.6824 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 3.4491 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 1.0902 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 3.2532 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 2.2448 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4589 3.3248 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6847 -0.5728 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 -1.1729 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 -0.6348 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 -1.6935 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 -1.1947 1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1136 -2.3317 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1834 -2.9154 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6639 -1.8566 1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -2.9969 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 -3.5521 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9636 -2.4153 1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 -3.5938 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 -2.3527 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 4.4498 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9476 4.2200 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 3.2634 0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -3.0990 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7357 4.1038 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9211 5.0214 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 0.2496 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1602 -1.6255 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9687 1.4977 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2288 -0.2902 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1718 -2.2870 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 -3.9461 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7306 -4.5485 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5852 -4.7823 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2559 -1.0560 3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9163 -4.4872 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7694 -3.3794 3.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 33 1 0 0 0 0 5 22 1 0 0 0 0 5 48 1 0 0 0 0 6 23 1 0 0 0 0 6 49 1 0 0 0 0 7 29 1 0 0 0 0 7 34 1 0 0 0 0 8 27 1 0 0 0 0 8 50 1 0 0 0 0 9 30 1 0 0 0 0 9 51 1 0 0 0 0 10 31 1 0 0 0 0 10 54 1 0 0 0 0 11 39 1 0 0 0 0 11 59 1 0 0 0 0 12 40 1 0 0 0 0 12 60 1 0 0 0 0 13 42 1 0 0 0 0 13 61 1 0 0 0 0 14 43 1 0 0 0 0 14 62 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 28 2 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 32 47 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 40 1 0 0 0 0 35 52 1 0 0 0 0 36 39 2 0 0 0 0 36 53 1 0 0 0 0 37 43 1 0 0 0 0 37 55 1 0 0 0 0 38 42 2 0 0 0 0 38 56 1 0 0 0 0 39 41 1 0 0 0 0 40 41 2 0 0 0 0 41 57 1 0 0 0 0 42 44 1 0 0 0 0 43 44 2 0 0 0 0 44 58 1 0 0 0 0 M END > 130976 > 1 > 1 15 14 21 25 10 12 23 22 7 3 6 26 19 9 8 24 5 18 2 16 11 4 13 17 20 > 60 1 -0.28 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 -0.53 17 0.08 18 0.14 19 0.14 2 -0.17 20 0.08 21 -0.15 22 0.08 23 0.08 24 0.08 25 0.08 26 0.08 27 0.08 28 -0.15 29 0.08 3 -0.17 30 0.08 31 0.08 32 -0.15 33 0.08 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.17 40 0.08 41 -0.15 42 0.08 43 0.08 44 -0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.45 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.45 55 0.15 56 0.15 57 0.15 58 0.15 59 0.45 6 -0.53 60 0.45 61 0.45 62 0.45 7 -0.17 8 -0.53 9 -0.53 > 4.4 > 21 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 5 1 15 16 18 19 rings 6 15 17 18 20 21 23 rings 6 16 19 22 24 27 28 rings 6 2 3 17 20 25 26 rings 6 25 26 29 30 31 32 rings 6 33 35 36 39 40 41 rings 6 34 37 38 42 43 44 rings > 44 > 0 > 0 > 0 > 0 > 0 > 1 > 994 > 0001FFA000000001 > 138.7859 > 106.872 > 10319926 262 18342732979635883994 10675989 125 17259347666363565909 11136131 41 18050559948151063416 117089 54 18410016554558774090 11963148 33 18124027094778660662 12128747 34 18261679293371580234 12422481 6 18201998820075773062 131258 38 18335132078087657260 13560911 23 18410566258922374824 1361 4 18410574007111805168 13782708 43 18113897169555671614 14017579 89 17268084449391041616 14118638 360 18337953497601734804 14955137 171 18270114609509747324 15001296 14 18334850602894993712 15274700 232 17623865526489049638 15444296 121 18267307534691008176 15815584 197 17702118988000691614 21599406 157 15502376746497540394 392239 28 18269567198779664455 4073 2 18334862748450778201 4144715 1 18338803316720535952 50009960 94 18042942381960553186 5104073 3 18413673517025952617 513202 73 18410015481180596091 6057620 51 18117844528332709796 6201320 77 17751097996982224707 77296 10 18334577940605351992 > 823.33 18.84 5.91 1.73 8.92 0.31 -1.19 12.01 -5.02 -2.17 -1.26 0.17 1.84 -0.27 > 1902.696 > 420.3 > 2 5 10 $$$$