11340053 -OEChem-04262405403D 71 88 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 1.2320 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 0.4640 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 -1.0791 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 -0.6168 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 1.8252 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 2.2853 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6134 0.7494 -2.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 1.0701 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 1.5302 1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.7700 2.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -0.4471 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -1.5229 -1.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 -2.2873 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 0.4675 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -1.0683 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -1.8326 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8701 2.2859 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 0.7585 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4881 2.7411 1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 -0.0017 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 -0.3054 -2.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 -1.8215 1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 0.9108 2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 1.6710 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 0.1521 -2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -1.3639 2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -2.1354 -1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 -2.8914 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 3.3331 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 0.3004 -3.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 -1.2089 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 -0.3004 3.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 1.2090 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 -3.3329 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 2.6908 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 3.1566 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 1.6018 -3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 1.4009 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 1.8665 2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -0.4619 3.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 -1.1912 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 -2.2802 -2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 -3.0540 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 0.0510 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 -1.5036 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 -2.2773 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 2.7345 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2895 1.1866 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 3.5091 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9085 0.4163 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -2.6807 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 -0.6239 -3.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 1.6542 2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 2.4247 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 -0.1602 -3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -2.2169 3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 -2.4785 -2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -3.7649 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 4.2101 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 3.6821 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 1.1503 -3.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 -0.4390 -3.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 -0.9006 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6507 -1.9618 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 -0.7273 3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 0.0161 4.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 0.7957 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 2.0670 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -4.1048 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 -3.7869 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 36 1 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 7 37 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 8 38 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 9 39 1 0 0 0 0 10 20 1 0 0 0 0 10 24 1 0 0 0 0 10 40 1 0 0 0 0 11 23 1 0 0 0 0 11 27 1 0 0 0 0 11 41 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 12 42 1 0 0 0 0 13 22 1 0 0 0 0 13 28 1 0 0 0 0 13 43 1 0 0 0 0 14 23 1 0 0 0 0 14 29 1 0 0 0 0 14 44 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 45 1 0 0 0 0 16 26 1 0 0 0 0 16 28 1 0 0 0 0 16 46 1 0 0 0 0 17 27 1 0 0 0 0 17 29 1 0 0 0 0 17 47 1 0 0 0 0 18 30 1 0 0 0 0 18 48 1 0 0 0 0 19 31 1 0 0 0 0 19 49 1 0 0 0 0 20 30 1 0 0 0 0 20 50 1 0 0 0 0 21 32 1 0 0 0 0 21 51 1 0 0 0 0 22 31 1 0 0 0 0 22 53 1 0 0 0 0 23 32 1 0 0 0 0 23 52 1 0 0 0 0 24 33 1 0 0 0 0 24 54 1 0 0 0 0 25 34 1 0 0 0 0 25 55 1 0 0 0 0 26 34 1 0 0 0 0 26 56 1 0 0 0 0 27 33 1 0 0 0 0 27 57 1 0 0 0 0 28 35 1 0 0 0 0 28 58 1 0 0 0 0 29 35 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 M END > 11340053 > 0.8 > 1 > 0 > 1.2 > 28 6 1 2 3 6 9 18 rings 6 1 2 3 7 10 20 rings 6 1 2 4 6 12 19 rings 6 1 2 4 8 13 22 rings 6 1 2 5 7 15 25 rings 6 1 2 5 8 16 26 rings 6 1 3 4 11 14 23 rings 6 1 3 4 9 12 21 rings 6 1 3 5 10 15 24 rings 6 1 3 5 11 17 27 rings 6 1 4 5 13 16 28 rings 6 1 4 5 14 17 29 rings 6 11 14 17 23 27 29 rings 6 2 6 7 18 20 30 rings 6 2 6 8 19 22 31 rings 6 2 7 8 25 26 34 rings 6 3 10 11 24 27 33 rings 6 3 9 10 18 20 30 rings 6 3 9 11 21 23 32 rings 6 4 12 13 19 22 31 rings 6 4 12 14 21 23 32 rings 6 4 13 14 28 29 35 rings 6 5 15 16 25 26 34 rings 6 5 15 17 24 27 33 rings 6 5 16 17 28 29 35 rings 6 6 9 12 18 19 21 rings 6 7 10 15 20 24 25 rings 6 8 13 16 22 26 28 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00AD091500000001 > 175.608 > 272.02 > 10863032 1 13892693724766072046 10948715 1 12014402211598736390 11578080 2 11262636661298237421 12156800 1 14956526054265615221 144361 1 13656631859579550234 16945 1 11441341793314051571 20691752 17 11993077527439188216 20905425 154 16123816311763155421 22121540 332 10908426353169131658 23419403 2 16696157318693927566 35225 105 14540900243675946805 57527452 28 12084254387686933627 > 720.28 3.17 3.17 3.17 0.11 0.07 0.41 -0.55 -0.18 -0.22 -0.23 0.11 0.48 0.26 > 1886.978 > 283.7 > 2 5 10 $$$$