73981555 -OEChem-03242317463D 53 56 0 1 0 0 0 0 0999 V2000 -3.8823 0.3030 -0.4427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 -1.6816 0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6860 -0.8067 0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1121 1.9555 0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 -1.9828 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 2.8119 -1.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -0.9178 -0.0052 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.4344 -2.1553 -1.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 2.3418 0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7835 2.5010 0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9810 -2.0454 -0.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3865 -0.2306 0.8544 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2453 0.8739 -0.1961 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3191 -1.3070 0.6591 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7987 1.3848 -0.2455 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9346 -0.6615 0.6111 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5927 2.3749 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -1.2807 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 -1.5196 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -0.6291 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 -0.4554 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -1.1068 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 -0.2166 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 -0.0167 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 1.4467 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0441 0.8373 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6892 -0.5042 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 1.8216 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3928 1.2048 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6749 -1.4719 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0187 -1.1020 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 0.2345 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3042 0.2025 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5619 0.4984 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3794 -2.0708 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 1.8913 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 -0.1617 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2465 3.2464 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7737 1.8959 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7449 -1.5104 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8408 2.3040 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3028 -1.3792 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1359 3.4364 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 -0.4521 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 -1.2909 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6785 0.2775 2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 2.8683 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7604 -2.2325 -2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3888 -2.5114 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4266 0.5191 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 3.2354 0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7534 2.5525 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8528 -1.6145 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 24 2 0 0 0 0 7 27 1 0 0 0 0 8 19 1 0 0 0 0 8 48 1 0 0 0 0 9 25 1 0 0 0 0 9 51 1 0 0 0 0 10 29 1 0 0 0 0 10 52 1 0 0 0 0 11 31 1 0 0 0 0 11 53 1 0 0 0 0 12 13 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 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 28 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 28 47 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 32 2 0 0 0 0 32 50 1 0 0 0 0 M CHG 1 7 1 M END > 73981555 > 1.2 > 1 21 3 48 16 57 86 78 20 41 34 62 96 75 43 50 64 71 54 67 11 55 47 85 90 63 49 4 76 23 30 39 12 61 32 73 70 31 9 52 81 38 77 87 36 44 6 58 24 10 74 51 89 22 82 68 17 7 92 5 91 8 18 26 93 35 27 95 45 53 25 15 40 19 2 80 42 94 79 65 33 46 59 88 56 14 83 69 97 13 66 28 37 60 84 29 72 > 46 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.85 25 0.09 26 0.03 27 0.92 28 -0.18 29 0.08 3 -0.68 30 -0.15 31 0.08 32 -0.15 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.15 5 -0.68 50 0.15 51 0.45 52 0.45 53 0.45 6 -0.68 7 -0.87 8 -0.53 9 -0.53 > 5.2 > 18 1 1 acceptor 1 10 donor 1 11 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 8 donor 1 9 donor 6 1 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 26 27 29 30 31 32 rings 6 7 24 25 26 27 28 rings > 32 > 0 > 5 > 0 > 0 > 0 > 1 > 171 > 0468DE7300000001 > 104.8833 > 91.452 > 100830 39 18335701594218438157 10165383 225 17917715704449275987 10554248 39 17560807628354875620 10670039 82 17894907408818694157 10674148 151 17967250889408077626 11135926 11 16630528401956620575 11408170 108 16343152303949265406 11719270 70 17846501422512765262 11991303 11 17774717666282304231 12166972 35 18410578421879724080 12236239 1 18059859506345977458 12645989 146 18339923822290970935 13402501 40 18410291411328355113 13911987 19 17561363972553760079 13914758 101 18410295800378308490 14117953 113 17917998235877152926 14856354 85 15574721309096636251 14933364 13 18408324388703494114 15131766 46 18051693541177601188 15142383 8 18410011040331708688 15183329 4 18341332210591256984 15604295 49 18269833293833131128 15849732 13 18341897398349395854 18335252 114 18343294864421832005 18608769 82 18334856130016691449 19611394 137 17823714143079751291 20281389 69 18408322198597357200 20511986 3 17774430694685820226 21033648 29 18341320188825094176 21279426 13 18336543829173743404 21792934 111 18272362058991047752 23559900 14 16845002537452885906 2838139 119 18342735234942341277 3633792 109 17774729653862658106 4073 2 18041565866190278626 4098825 35 18409729569069866194 44280117 145 18270961379640196903 45377200 153 14996583788432957592 58083652 198 14201404914942203575 > 593.98 22.8 2.55 1.09 6.63 1.17 -0.13 1.93 0 -0.48 -0.69 -0.98 -0.09 1.72 > 1301.304 > 316.3 > 2 5 10 $$$$