67398014 -OEChem-05062422063D 57 60 0 1 0 0 0 0 0999 V2000 -2.0787 -2.0059 2.0278 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 0.0794 -1.4848 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -1.1231 -1.7832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 0.8267 0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 0.4449 1.1702 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 -1.4982 1.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 0.5921 -3.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 2.2262 -0.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2882 1.5192 -0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9369 0.3209 1.0804 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -0.2517 -0.6546 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1690 -0.2643 0.0467 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7249 -0.6153 0.2447 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8459 -1.5823 0.7606 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5753 -1.9382 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.3869 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -0.5633 -2.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 2.0161 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7647 1.4493 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 -1.9502 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 -3.7523 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 -1.5888 -4.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 3.0615 1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9225 2.4857 1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 -0.5403 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 -2.8789 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 -4.6813 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 -4.2445 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 1.6514 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 1.5827 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 2.8587 -1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 2.7654 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 4.0145 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 3.9707 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 0.7731 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 -0.1407 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6104 -0.7522 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -2.3838 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 -2.0855 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 -2.7797 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -4.1139 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 -2.4237 -3.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 -1.1383 -4.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0922 -1.9368 -4.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 3.3125 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 3.9610 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 2.7024 2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 2.6985 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2936 3.4129 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6355 2.1325 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4267 -2.5652 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 -5.7445 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 -4.9679 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 2.9004 -2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 2.7427 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 4.9594 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 4.8800 1.2451 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 25 1 0 0 0 0 2 29 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 25 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 54 1 0 0 0 0 32 34 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 67398014 > 1 > 1 26 62 37 68 36 23 22 58 74 30 69 66 72 44 25 34 47 41 60 46 11 16 33 31 45 48 8 13 71 20 38 57 50 64 17 39 3 12 65 7 67 18 43 53 19 54 9 55 49 61 10 63 51 24 29 32 5 4 42 56 2 73 59 76 6 14 28 35 70 40 21 77 75 15 78 27 52 > 42 1 -0.46 10 -0.57 11 0.28 12 0.28 13 0.28 14 0.51 15 0.23 16 0.08 17 0.66 18 0.66 19 0.66 2 -0.08 20 0.05 21 -0.15 22 0.06 23 0.06 24 0.06 25 0.33 26 -0.15 27 -0.15 28 -0.15 29 0.04 3 -0.43 30 0.23 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.43 41 0.15 5 -0.43 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.36 7 -0.57 8 -0.57 9 -0.57 > 10.2 > 9 1 10 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 2 10 25 29 30 rings 6 1 11 12 13 14 15 rings 6 16 20 21 26 27 28 rings 6 29 30 31 32 33 34 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0404697E00000001 > 81.5174 > 45.747 > 10675989 125 18411136930985154857 12156800 1 15597609945709807938 12422481 6 17022614308371709853 13140716 1 18334575780490387018 13642711 20 18339650052221559484 13911987 19 17975688712425706276 14790565 3 18193289704241272752 17980427 23 18196908073076328154 19319366 153 18342177807989815009 21133410 127 17894354384203412196 23559900 14 18336830792749646946 469060 322 16740575497034235114 70251023 43 18270951358706444678 > 661.34 9.02 5.88 2.53 5.28 2.06 -3.19 -6.06 0.8 -7.08 1.89 2.4 0.41 -1.31 > 1395.897 > 371.9 > 2 5 10 $$$$