5321398 -OEChem-04252402563D 51 54 0 1 0 0 0 0 0999 V2000 3.7534 -0.5343 0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 1.7353 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7585 0.2851 0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 -2.3719 -0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 2.3106 -0.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 -3.0523 0.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5525 2.0145 -0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 -1.3831 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4559 -2.8304 -0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5830 -0.4917 -0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 0.0129 -0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0133 -1.3510 0.0882 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4912 1.1165 0.0167 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5231 -1.5957 -0.1609 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0293 0.7260 -0.2000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0505 -2.8985 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 1.5568 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0995 1.4606 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 1.4710 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 1.1906 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 1.2770 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 1.2875 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 0.9974 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9655 -0.3584 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 -0.4095 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1576 0.7840 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 2.0499 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 -1.6355 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5516 0.7587 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5030 -1.6583 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2230 -0.4639 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4958 -0.0019 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -1.4011 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6772 1.3496 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -1.6467 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 0.6755 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 -2.8851 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -3.7648 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 -0.4394 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5735 -2.3401 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5913 2.1237 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 -2.2733 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 1.5260 2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 1.5621 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 1.2020 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 1.2250 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 3.0805 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1145 1.6880 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0336 -2.6078 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1040 -3.5552 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8803 -1.4178 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 24 2 0 0 0 0 9 28 1 0 0 0 0 9 50 1 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 M END > 5321398 > 0.8 > 1 38 94 77 88 28 108 5 18 30 99 75 25 112 52 39 98 20 15 79 101 70 109 82 21 102 19 110 41 71 87 51 8 85 11 96 97 56 107 9 48 92 29 53 59 60 6 4 93 23 17 111 27 49 89 3 91 13 14 10 58 50 105 80 22 57 83 32 12 2 55 40 7 35 47 100 63 61 67 54 64 72 90 26 31 95 42 106 66 76 73 84 65 103 46 34 86 33 16 62 104 74 69 24 36 78 81 44 68 45 43 37 > 44 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.03 21 -0.15 22 -0.15 23 -0.01 24 0.47 25 0.09 26 0.08 27 -0.07 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 6 -0.68 7 -0.16 8 -0.57 9 -0.53 > 5.2 > 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings 6 25 26 28 29 30 31 rings 6 7 23 24 25 26 27 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > 12 > 005132B600000001 > 103.5937 > 91.444 > 10299344 5 18411140237945564917 10595046 47 18409169900640796624 11135609 99 18343581820694749558 11456790 92 17489319611874392683 11524674 6 16917350364079758647 11578080 2 17025134247963729399 117089 54 17972890425928557515 11719270 70 17918277545272402998 11796584 16 18273501182147412301 11991303 11 13695878051113168553 12236239 1 17749666381303459605 12516196 113 18131348613964464624 12788726 201 17560806472602699128 13533116 47 18342173375435664649 1361 2 18187368761791288300 13685833 64 18411138030406117409 13782708 43 17988356070494785133 14251764 18 18201722860090024077 14347332 77 18335415725875143065 14617045 38 18411138047760170286 15183329 4 18335420153600946465 15352257 5 18411699893901572367 15483637 11 18049442840295561026 15510800 12 17845946121721726502 15799311 1 18338812151230653233 17857418 61 18410575076088968577 19841028 212 18339642227619970650 20028762 73 18270400482950668502 20567600 247 18413385445047611595 20721686 56 18335423483087447747 21033648 29 14189300313637010377 21267235 1 18333733555205807345 21641784 216 14707481447999589181 22224240 67 14045743729113472509 23516275 137 18127715792955205811 23522609 53 18056228905660770345 23559900 14 18339918333465438177 23569943 247 17679013807847319786 23576562 1 14129643119343560551 25269216 80 15720259308010297651 3004659 81 18334293154609665912 335352 9 18410288147812223237 350125 39 18411417294197136241 4073 2 18187650274673508386 4098825 35 18333730195750279477 4325135 7 18408323289909271572 437795 51 17846771958428793232 439807 62 18410575071778469530 46194498 28 17604147125052040396 465052 167 18060702784440681276 59755656 215 18409728469911724655 6437827 68 18412544318974447463 999808 66 18114755910302521355 > 579.27 22.23 2.91 0.85 4.24 1.72 0.12 8.13 -2.71 -1.87 0.09 -0.33 -0.29 -0.24 > 1271.375 > 308.8 > 2 5 10 $$$$