15944801 -OEChem-04262412113D 67 71 0 1 0 0 0 0 0999 V2000 -1.5414 2.2274 1.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 1.4882 -0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 3.9155 0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 0.8711 -2.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8795 0.9922 -0.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.5631 1.8137 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 1.2554 -2.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 0.2148 1.8513 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 0.1011 2.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 -2.0077 1.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 -2.7574 -1.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0562 1.9013 -0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3272 -0.3913 0.5802 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -4.5221 -1.4457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 -4.1945 0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0636 0.4501 -2.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1179 -1.2275 1.6213 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8886 -0.6634 -0.9778 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 2.4807 -0.8686 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4242 3.4128 0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2783 2.7857 1.5561 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8462 1.8728 -1.1510 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5291 1.3001 0.0935 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5396 1.8331 2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 1.1057 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 0.6368 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -0.5376 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6579 0.4441 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 -0.1508 2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 -1.4557 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.3095 1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 1.4448 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 -0.8634 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0249 0.1553 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -2.5526 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 -2.2277 1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9815 1.0999 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 -0.0523 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -3.4673 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 -3.3061 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9311 -0.4037 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3995 0.4433 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7006 0.1681 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2322 -0.6792 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6170 -0.3932 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 3.0616 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 4.2755 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 3.6274 2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 2.6683 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 0.3540 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 2.2767 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 1.6394 3.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 3.1596 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 0.5162 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 2.3494 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 -2.1011 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6380 -0.6292 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7044 0.8799 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 -2.0665 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8757 -2.0226 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7762 2.6536 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9745 0.2838 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 -4.4730 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 -4.8753 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3027 0.8326 -3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6772 -1.3559 2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9720 -0.4004 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 53 1 0 0 0 0 4 22 1 0 0 0 0 4 54 1 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 29 1 0 0 0 0 7 25 2 0 0 0 0 8 28 2 0 0 0 0 9 29 2 0 0 0 0 10 33 1 0 0 0 0 10 59 1 0 0 0 0 11 35 1 0 0 0 0 11 60 1 0 0 0 0 12 37 1 0 0 0 0 12 61 1 0 0 0 0 13 38 1 0 0 0 0 13 62 1 0 0 0 0 14 39 1 0 0 0 0 14 63 1 0 0 0 0 15 40 1 0 0 0 0 15 64 1 0 0 0 0 16 43 1 0 0 0 0 16 65 1 0 0 0 0 17 44 1 0 0 0 0 17 66 1 0 0 0 0 18 45 1 0 0 0 0 18 67 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 32 2 0 0 0 0 27 30 1 0 0 0 0 27 33 2 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 31 36 2 0 0 0 0 32 37 1 0 0 0 0 32 55 1 0 0 0 0 33 38 1 0 0 0 0 34 41 2 0 0 0 0 34 42 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 56 1 0 0 0 0 37 38 2 0 0 0 0 39 40 2 0 0 0 0 41 44 1 0 0 0 0 41 57 1 0 0 0 0 42 43 2 0 0 0 0 42 58 1 0 0 0 0 43 45 1 0 0 0 0 44 45 2 0 0 0 0 M END > 15944801 > 1 > 1 3 4 8 6 2 5 7 9 > 58 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 -0.53 15 -0.53 16 -0.53 17 -0.53 18 -0.53 19 0.28 2 -0.43 20 0.28 21 0.28 22 0.28 23 0.56 24 0.28 25 0.63 26 0.09 28 0.63 29 0.63 3 -0.68 31 0.09 32 -0.15 33 0.08 34 0.09 35 0.08 36 -0.15 37 0.08 38 0.08 39 0.08 4 -0.68 40 0.08 41 -0.15 42 -0.15 43 0.08 44 0.08 45 0.08 5 -0.43 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.45 6 -0.43 60 0.45 61 0.45 62 0.45 63 0.45 64 0.45 65 0.45 66 0.45 67 0.45 7 -0.57 8 -0.57 9 -0.57 > 4.4 > 21 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 16 donor 1 17 donor 1 18 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 19 20 21 22 23 rings 6 26 27 32 33 37 38 rings 6 30 31 35 36 39 40 rings 6 34 41 42 43 44 45 rings > 45 > 4 > 1 > 0 > 0 > 0 > 1 > 998 > 00F34C6100000001 > 158.7585 > 106.628 > 10580692 12 18411421688740282977 11146851 88 18333454257123329778 11421498 54 18201158741662853448 11513181 2 17913504445432950663 12156800 1 17977645822381527808 13811026 1 17458344126513401218 14918310 93 18113611300637370117 15131766 46 14637152463363040510 15183329 4 17313097532931632053 15219462 58 17557120823658755592 15320295 40 17458057150063795072 15439362 3 18124309677731190392 15444296 7 17895764022981836454 15721738 202 18410856521333276156 17492 54 18114760303590055116 19319366 153 18412821361281717135 20737093 15 18266998680026313143 21033648 29 11527647666916435692 21133410 90 17987810755176091072 22121540 332 17677029322345381852 23559900 14 18040996289450387637 25222932 49 17489297551735312957 437795 51 18336543914640852037 513532 50 17677043659236391761 57527306 92 17676202498855587188 58260988 393 17489312928314773808 6004065 56 18341332279158116449 6287921 2 17905629709042584196 > 820.43 18.31 4.04 2.22 33.28 2.47 0.03 2.35 -4.28 -3.45 -0.12 0.6 -0.45 0.06 > 1829.861 > 428.4 > 2 5 10 $$$$