442138 -OEChem-04262418083D 76 82 0 1 0 0 0 0 0999 V2000 -2.3557 -2.2244 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 2.3822 -2.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 1.4685 2.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 -1.9158 -0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2733 -4.0114 1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7737 -2.9785 -1.8043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 0.0871 -0.4317 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5519 -0.0021 0.7132 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0962 1.5731 -0.2219 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0921 1.4256 0.6920 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6742 2.1262 -0.4674 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6248 1.2841 0.5030 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7976 -0.9194 -0.3958 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9025 0.2264 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 2.1669 -1.0561 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6449 -0.9014 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 1.4405 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 -0.2244 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -0.5777 0.6187 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4560 2.0930 1.5494 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5323 1.2782 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8735 0.5233 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 -0.8673 0.4201 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5337 -1.9425 0.8355 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7911 -0.8333 -2.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 3.5482 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 0.0177 -0.0246 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9555 2.2218 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 -2.3783 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 0.9436 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 -2.8628 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 3.5395 1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 -1.0323 -0.4444 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2090 -2.0728 2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 -2.0900 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3452 -0.5116 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -0.1553 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 1.7238 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 1.9078 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 3.2132 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 1.6620 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 -1.0476 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 1.8438 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 -0.2771 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 0.5709 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3975 1.9041 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9744 1.2393 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8737 0.0895 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 -1.3322 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2371 -2.1818 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 -1.0381 -3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 -1.7594 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 -0.5366 -3.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9581 3.4809 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 4.2320 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 4.0214 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 0.5999 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 2.8402 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 2.7725 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 -2.6052 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 -2.8753 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 -2.8259 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8205 1.2411 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 0.4273 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 2.7826 -2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 3.5836 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 4.1334 2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 4.0384 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 -1.4663 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 1.9837 3.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6418 -3.0718 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 -1.9277 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0139 -1.3396 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 0.3059 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0344 -1.3084 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8556 -0.1475 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 31 1 0 0 0 0 2 15 1 0 0 0 0 2 65 1 0 0 0 0 3 20 1 0 0 0 0 3 70 1 0 0 0 0 4 23 1 0 0 0 0 4 35 1 0 0 0 0 5 31 2 0 0 0 0 6 35 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 41 1 0 0 0 0 13 19 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 14 25 1 0 0 0 0 15 21 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 28 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 31 1 0 0 0 0 24 34 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 33 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 69 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > 442138 > 0.8 > 1 > 27 1 -0.43 11 0.14 12 0.14 13 0.28 14 -0.28 15 0.28 16 -0.28 17 -0.29 18 -0.28 2 -0.68 20 0.28 23 0.42 24 0.06 25 0.14 29 0.14 3 -0.68 31 0.66 33 0.06 35 0.66 4 -0.43 43 0.15 5 -0.57 6 -0.57 65 0.4 7 0.14 70 0.4 8 0.14 > 2 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 5 1 13 19 24 31 rings 5 4 23 27 33 35 rings 5 8 10 12 16 18 rings 7 12 18 20 23 27 28 30 rings 7 7 8 9 10 11 14 17 rings 7 7 9 13 15 19 21 22 rings > 36 > 14 > 0 > 0 > 0 > 0 > 1 > 4 > 0006BF1A00000001 > 145.3332 > 61.168 > 10165383 225 17971475100294920460 10290309 65 18267875994714067502 10369192 42 17980474891464941608 10675989 125 16967727465197126653 10764073 3 17986695717679161697 1100329 8 16971670313767152617 11045977 3 18412824690001742009 11370993 144 18273219703213396641 12422481 6 18128828601990847975 12623949 98 17985001528526521127 12633046 712 18189039907353448070 12788726 201 15792001226362786461 131258 38 14395564611053131175 13224815 77 17895175727830522864 13402501 40 18411421752146875618 13540713 4 18339349838113028280 13583140 156 18272645779107006253 13757389 114 16465591032015236548 13782708 43 18410576188565366698 14790565 3 17615972101815074685 15064986 96 17059237953913371215 15131766 46 16628258073606820937 15361156 5 18412262865319346213 17349148 13 14779532479438394312 17913733 40 17701808015726694528 1813 80 17096080419796306423 18608769 82 18337114570245260402 20511986 3 15791726356755555221 20609170 17 18195277509622204006 21033648 29 18263346011508551821 21792961 116 18271251513561133414 22122407 14 16988571221094612113 22182313 1 18339347647916843752 22393880 68 18335416829459945434 23559900 14 18408601469939632780 23569943 247 15840154265155449286 244849 19 18201707475480143160 350125 39 18408609183684903224 4015057 19 17987498386563059349 4058900 60 17615974301107472361 4098825 35 18114187394198175598 460360 51 18059026003006203720 46194498 28 18335145340820476172 469060 322 16515402967222621583 508706 21 18335688464397321527 6287921 2 18192147311702094324 6823239 73 18410006654790545200 > 705.65 11.57 3.96 2.08 6.42 0.19 0.38 4.34 0.15 -2.02 -0.74 0.08 -0.32 4.62 > 1567.906 > 382.4 > 2 5 10 $$$$