34231 -OEChem-04262407373D 75 78 0 1 0 0 0 0 0999 V2000 1.3106 1.0699 -2.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 1.7674 0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -0.2683 -2.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 0.8126 -4.5788 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2501 3.4501 -1.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 -1.5577 -0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 4.2445 -0.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 -3.6479 -2.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0007 2.2378 -0.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 0.5627 -0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6663 -4.5738 -0.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1769 -1.3161 -0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.6049 1.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7135 -4.8721 1.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3675 -2.3392 0.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 2.6119 -0.2027 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 -1.4121 -1.8111 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 0.3096 0.2624 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 3.1116 -1.1728 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5301 -1.0828 -3.0755 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5603 0.7342 -0.3577 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3998 2.5031 -2.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 -1.3110 -3.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 1.4053 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 0.3585 -3.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 2.8314 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9358 -0.5120 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 3.2302 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6067 -2.6870 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9243 1.1096 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 2.5766 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -2.8703 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1032 0.5371 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.2674 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -3.8064 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6842 -0.6551 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5429 3.2910 2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 -2.0895 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6278 1.2083 2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 0.6728 1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7279 -3.9618 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7900 -1.1760 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3603 2.6963 3.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -2.2450 2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7335 0.6875 2.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8077 1.3873 2.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 -3.1811 2.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3146 -0.5046 2.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 4.2012 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -1.7299 -3.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 1.4278 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 2.7447 -2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 2.8799 -3.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 -2.3027 -2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 -1.2415 -4.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 0.7250 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1138 2.2968 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 1.7662 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 -0.6570 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8114 -0.5974 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 4.3111 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -1.3679 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1829 2.1369 2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 3.2525 4.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -1.6402 2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1416 1.2099 3.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4439 0.9362 3.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -3.2915 3.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1756 -0.8991 2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7253 1.1109 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 -4.2921 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4431 -0.8169 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4284 -0.8498 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 -4.8386 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1181 -2.5440 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 25 2 0 0 0 0 5 26 2 0 0 0 0 6 27 2 0 0 0 0 7 28 2 0 0 0 0 8 29 2 0 0 0 0 9 30 2 0 0 0 0 10 34 1 0 0 0 0 10 70 1 0 0 0 0 11 35 1 0 0 0 0 11 71 1 0 0 0 0 12 36 1 0 0 0 0 12 72 1 0 0 0 0 13 40 1 0 0 0 0 13 73 1 0 0 0 0 14 41 1 0 0 0 0 14 74 1 0 0 0 0 15 42 1 0 0 0 0 15 75 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 16 58 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 17 59 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 18 60 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 32 38 1 0 0 0 0 33 36 2 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 2 0 0 0 0 37 61 1 0 0 0 0 38 44 2 0 0 0 0 38 62 1 0 0 0 0 39 45 2 0 0 0 0 39 63 1 0 0 0 0 40 46 2 0 0 0 0 41 47 2 0 0 0 0 42 48 2 0 0 0 0 43 46 1 0 0 0 0 43 64 1 0 0 0 0 44 47 1 0 0 0 0 44 65 1 0 0 0 0 45 48 1 0 0 0 0 45 66 1 0 0 0 0 46 67 1 0 0 0 0 47 68 1 0 0 0 0 48 69 1 0 0 0 0 M END > 34231 > 1.2 > 2 14 35 21 4 8 41 36 43 39 20 38 9 29 31 37 10 24 47 32 15 23 46 48 40 7 45 25 42 34 27 16 5 13 44 28 19 11 12 33 30 22 6 17 1 26 3 18 > 66 1 -0.43 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 -0.53 15 -0.53 16 -0.73 17 -0.73 18 -0.73 19 0.36 2 -0.43 20 0.36 21 0.36 22 0.28 23 0.28 24 0.28 25 0.66 26 0.66 27 0.66 28 0.54 29 0.54 3 -0.43 30 0.54 31 0.09 32 0.09 33 0.09 34 0.08 35 0.08 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.08 41 0.08 42 0.08 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 -0.15 5 -0.57 58 0.37 59 0.37 6 -0.57 60 0.37 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 -0.57 70 0.45 71 0.45 72 0.45 73 0.45 74 0.45 75 0.45 8 -0.57 9 -0.57 > 10.8 > 18 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 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 31 34 37 40 43 46 rings 6 32 35 38 41 44 47 rings 6 33 36 39 42 45 48 rings > 48 > 3 > 0 > 0 > 0 > 0 > 1 > 998 > 000085B700000002 > 126.5599 > 91.376 > 10190108 129 18409731755640723370 12422481 6 18408876334967319948 12717326 69 18189063147716918707 12741549 16 15407829565868156926 13383668 262 16808453701261455659 13782708 43 16153978136723476009 14068700 675 17752218197098335975 14395042 70 18271264754048176672 14747281 78 13542470881749490303 15297060 5 17561071549647545994 19315092 285 17387147368054280567 21133410 38 17914588748913418090 27425 322 17701532046771683888 4112364 45 17917708002412040210 86090 222 17603307024942550538 > 884.83 18.3 5.78 3.85 43.49 3.38 -2.3 -0.02 21.56 -11.02 0.74 -2.01 -0.2 0.51 > 1914.267 > 474.2 > 2 5 10 $$$$