53301264 -OEChem-04262400373D 59 63 0 1 0 0 0 0 0999 V2000 -2.6501 1.8376 1.5776 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1075 0.9874 -2.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 2.4243 1.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 0.3034 -0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 0.4075 0.4517 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2152 -0.2318 0.7647 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6086 0.3698 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -0.6693 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -1.6997 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 0.7192 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 -1.9425 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 -0.5533 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1151 1.8138 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 0.6894 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 0.7967 -1.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3369 1.6743 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 -0.4577 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 1.9066 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4987 0.9828 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 -2.7460 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 -3.2227 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 0.9726 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 1.0608 -3.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 -4.2769 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -4.0399 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7628 1.2369 -2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 1.2702 -3.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 -5.6688 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 3.0097 2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4388 3.0456 2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 -0.0906 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 0.0237 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 -0.6026 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 -0.6650 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7162 -0.3120 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 -1.5971 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 2.4363 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 2.2594 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7002 -1.0770 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 -0.8611 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 1.6409 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8661 2.9407 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 1.3373 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4665 1.0233 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -2.6291 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 -3.3935 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 0.9701 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 1.1194 -3.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 -4.8675 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 1.4189 -3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 1.4764 -4.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 -6.2516 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 -5.6734 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 -6.1675 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6608 3.9002 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3968 2.9829 3.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7055 3.9312 3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 2.1518 3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 3.0537 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 22 2 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 23 2 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 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 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 53301264 > 0.8 > 1 7 9 8 3 12 2 11 6 13 5 10 4 > 31 1 -0.43 10 -0.14 11 -0.14 14 0.54 15 0.09 16 0.66 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.28 3 -0.57 4 -0.66 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.2 50 0.15 51 0.15 6 0.44 7 0.3 8 0.14 9 -0.14 > 5.6 > 7 1 2 acceptor 1 3 acceptor 5 5 6 8 9 11 rings 6 10 15 22 23 26 27 rings 6 4 5 6 10 14 15 rings 6 7 12 13 17 18 19 rings 6 9 11 20 21 24 25 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D501000000001 > 86.4894 > 35.828 > 10721379 63 17328259629824957901 10764073 3 16682269503651577339 107951 10 18058466338755258128 11421498 54 17701791381249421373 11552529 35 18267301126752861506 11578080 2 17758096469390859373 11582403 64 17487903306609325945 12058002 1 18271538571151349549 12160290 23 18116166621674595250 12173636 292 18342461439177167672 12422481 6 17677347017208099433 12633046 712 18341617049429641868 12788726 201 17905639900325140915 13004483 165 17392454990270816166 13009979 54 17758133861497366706 133893 2 17617069439972770474 13965767 371 18043262248816082976 14400156 96 17541977211618961185 14863182 85 17831626091087322899 15219462 58 18058730359512352716 15324884 4 17315632898859112726 15878777 1 14932877101224929565 17980427 26 17982736268289890117 1813 80 17246942335753642010 19319366 153 17986391075301028817 20600515 1 17977671136169898079 20602899 9 18191840410560715198 21756936 100 18131069329679551016 22182313 1 17243867753249289511 229495 10 17619622488898514409 23419403 2 17260721462527186421 23559900 14 18341040900962351864 238 59 17466471574579312438 25222932 49 18058464123586199617 27425 322 18059580126744030385 3380486 145 17532373247758484484 3552219 110 17540826418059876632 376196 1 16376310202328764428 469060 322 17240484757528169881 497634 4 18191874646473493156 57527358 35 15837561672698847642 59755656 520 18341618070861653368 > 594.8 6.9 5.3 2.99 10.48 9.4 2.63 -5.11 -3.31 -5.21 -2.52 -3.52 -3.75 -0.73 > 1309.921 > 318.8 > 2 5 10 $$$$