57207550 -OEChem-05102413283D 44 46 0 0 0 0 0 0 0999 V2000 -0.1509 -0.9895 2.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 2.5054 -0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 2.1972 0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 4.1990 -1.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 0.7395 1.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 0.5743 1.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4874 0.1761 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 -0.1566 1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 0.0304 1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 2.4182 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 1.9149 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 1.7441 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 -0.8348 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 -1.1467 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2428 3.5417 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7755 -0.4287 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -2.4527 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6443 -2.1803 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 -0.7604 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 4.1488 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2339 -1.3681 -1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -3.3725 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 -3.1197 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 -1.6800 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 -2.7136 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 -2.9861 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 0.9812 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 -0.2816 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -0.6724 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 0.5515 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 0.6141 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 -2.7725 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -2.5206 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1307 0.2481 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 4.4840 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3497 5.0538 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 3.4923 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 -1.0523 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 -4.3898 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -4.1679 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8448 -1.3801 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 -3.4453 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9735 -3.7024 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6292 4.0261 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 15 1 0 0 0 0 4 44 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 31 1 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 18 23 2 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 57207550 > 0.8 > 1 13 24 19 16 23 25 26 2 14 18 9 11 22 10 20 7 12 8 17 21 3 15 5 6 4 > 37 1 -0.57 10 0.03 11 0.62 12 0.62 13 -0.14 14 -0.14 15 -0.06 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 5 -0.42 6 -0.42 7 0.44 8 0.44 9 0.69 > 4.4 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 13 16 18 21 23 25 rings 6 14 17 19 22 24 26 rings 6 5 6 9 10 11 12 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0368EAFE00000001 > 73.701 > 35.522 > 107951 10 16814925100015797675 11069576 57 17914602006903053039 11477941 20 17904242220100452702 11578080 2 17845355683782497064 116883 192 18339349804064142849 12156800 1 14818297797326925039 12160290 23 17901943041484835369 12553582 1 18335708216947057314 12788726 201 18116995477083956850 13383661 66 16470401360810663030 13583140 156 16199851930185484329 14537116 161 17974532911879508301 14659021 117 18192706753184465970 14790565 3 17545607746946683952 14863182 85 17839734112472607360 15210252 30 18187363233651492142 15475509 8 18268706126825487773 15664445 248 18335688490204172187 17357779 13 18129930217830930375 17818456 19 17917442986562560505 1813 80 18410294709546357339 18681886 176 17617363426310975704 20602899 9 17334773076821375480 20775438 99 17834631051364816141 20775530 9 18131350808381912607 21344244 181 17550937092996670157 21421566 26 18195262022153406508 22907989 373 17900267394348445980 23559900 14 18268698588662049771 238 59 17757834802660256315 26353 1 18260830388489722452 3493558 16 10818046316929409451 4280585 95 18409719665160475506 46194498 28 18045486771941603591 463206 1 18268720578504358134 5085150 59 16320894618721091570 5262128 65 18335133254291511555 6913067 236 18341601625906637362 > 501.63 7.44 5.5 1.65 1.96 3.79 -0.17 -8 3.22 -1.7 3.02 0.05 -0.27 -0.12 > 1090.344 > 269.8 > 2 5 10 $$$$