70563010 -OEChem-05082410523D 57 60 0 1 0 0 0 0 0999 V2000 5.0758 -1.8717 0.5934 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 -0.0954 1.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 2.7767 0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4255 -0.2323 -0.5974 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8860 2.2764 0.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1205 0.4613 1.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 0.1294 -0.3006 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0250 -1.0340 0.0814 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3648 -0.9148 -0.5543 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0502 0.4208 -0.0867 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2667 -0.3507 0.4011 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8531 -2.2859 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3321 1.4137 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -1.8695 0.0681 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0989 1.6464 -0.2818 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5022 0.5671 -0.7146 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2364 -2.1334 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1852 0.2713 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 -2.0164 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -0.7221 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5061 0.3657 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9683 -2.7423 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 0.7586 -2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 1.7884 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -0.7284 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5558 1.8530 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3929 1.7718 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0697 0.4963 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 -1.0219 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 -0.9024 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 0.3375 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 -2.5912 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5316 -3.1297 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 1.3955 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 2.2937 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 -2.0421 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 1.9222 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -3.0513 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -2.2424 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6481 -0.6155 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 0.4440 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 1.1220 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -2.0651 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 -2.8843 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 -2.7383 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -3.7812 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9859 -2.4025 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 -0.0338 -2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 0.7680 -2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 1.7086 -2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 -0.6846 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 2.7680 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 3.5338 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 2.3901 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9896 2.1113 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8657 2.6891 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 3.2438 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 11 1 0 0 0 0 2 51 1 0 0 0 0 3 15 1 0 0 0 0 3 53 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 32 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 13 35 1 0 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 M END > 70563010 > 0.8 > 1 2 > 22 1 -0.15 11 0.34 15 0.28 16 0.28 19 0.14 2 -0.68 20 -0.28 21 0.45 24 -0.29 25 0.16 26 0.34 27 -0.14 28 0.54 3 -0.68 4 -0.57 5 -0.68 51 0.4 52 0.15 53 0.4 56 0.15 57 0.4 6 -0.57 > 3.4 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 12 14 rings 6 16 20 24 25 27 28 rings 6 7 8 9 10 13 15 rings 6 9 10 16 17 19 20 rings > 28 > 6 > 2 > 0 > 0 > 0 > 1 > 9 > 0434B4C200000001 > 95.1135 > 61.001 > 10366900 7 12175614079658031581 10906281 52 18341345421747408212 11405975 8 18186525414296340169 12035758 1 18262250941213868945 12236239 1 17560796615546908503 12403260 363 18192427691646371111 12403814 3 17749106712340451989 12422481 6 18334011666399997564 12553582 1 18268733708187623109 12616971 3 17095528413198009285 12633257 1 17167861993202375238 12788726 201 17704082754391398064 13140716 1 18409168796665130138 13224815 77 18339089279774508262 13583140 156 17988923422393961523 13675066 3 18260269667803538902 14341114 176 18410856543203829514 15196674 1 18410576218640154510 15238133 3 18337119972845023493 15375358 24 18272091603887613863 15788980 27 17167859794062906325 17349148 13 18412257333227206878 1813 80 17167859764652198476 20511986 3 18058996316239135191 20715895 44 18265614286689729301 21033648 29 17823136723207832325 21267235 1 18410865355743848630 21421861 104 18041832901412710338 21452121 103 18343581815893054814 21859007 373 17606107386759736405 23402539 116 18201147823734381940 23559900 14 18269010716773133326 26918003 58 18335416885278494464 3004659 81 18187370930522724948 335352 9 18338519642424924271 34797466 226 15482390962214422920 34934 24 18342453720967858143 350125 39 18410013213606565036 3680242 22 18335138631522098482 392239 28 18413108389987887842 4073 2 18187368770085928258 4340502 62 18338806615603422985 460360 51 18338255815743132641 5104073 3 18408605876586433666 59755656 215 18340493266509237470 6004065 56 18130209563052345365 653340 110 18124876750773730912 9709674 26 18341901735923746351 > 539.61 11.98 2.71 1.26 0.97 0.31 0.33 -1.79 -3.72 -1.23 -0.38 0.35 -0.07 0.36 > 1167.836 > 297.3 > 2 5 10 $$$$