11222 -OEChem-04252409383D 56 59 0 1 0 0 0 0 0999 V2000 0.0109 1.9179 -1.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 1.1104 -1.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1472 -0.3698 -0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4132 0.3435 1.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 1.7610 0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 -0.1212 0.0320 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9496 -1.2791 0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4185 -1.0931 -0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0663 0.2230 0.1814 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5342 0.4570 -0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3139 1.1631 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 -0.6484 0.8083 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1050 1.4491 0.0767 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7754 -2.5217 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 -2.1609 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3261 -2.2970 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 0.0611 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 -0.8234 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -2.1075 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 1.6276 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 0.8003 -1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4476 0.0297 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 1.7081 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 -0.8511 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3062 0.3983 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8304 1.2231 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 -1.3160 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 -1.0276 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 0.0555 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 1.0652 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 2.0310 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 -0.5369 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 2.2794 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 -3.4130 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 -2.7330 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 -2.4567 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 -2.7195 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -3.2083 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 -2.4589 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 -0.8295 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4381 0.2452 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -2.0968 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 -2.9776 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9264 1.5100 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 2.5877 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 0.7121 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 0.1306 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 1.8313 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 2.4919 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 1.9505 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 1.1838 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 -1.7789 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 1.9474 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 2.0026 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9178 0.9189 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7496 1.0911 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 51 1 0 0 0 0 2 17 1 0 0 0 0 2 53 1 0 0 0 0 3 22 2 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 5 56 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > 11222 > 0.8 > 1 2 > 20 1 -0.68 10 0.14 12 0.06 13 0.28 17 0.28 18 -0.28 19 0.14 2 -0.68 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.57 5 -0.68 51 0.4 52 0.15 53 0.4 56 0.4 > 4.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 5 6 7 12 14 15 rings 6 10 18 20 23 24 25 rings 6 6 7 8 9 11 13 rings 6 8 9 10 16 18 19 rings > 26 > 7 > 0 > 0 > 0 > 0 > 1 > 20 > 00002BD600000001 > 88.0342 > 61.008 > 10411042 1 17404029123796180719 10675989 125 16384481635023216524 10906281 52 18189070801337583346 11089746 13 17560795537230776265 11112241 14 17416667232519867328 11132069 177 18334581273394673399 12035758 1 18114475487402822417 12236239 1 17489867120286208191 12403259 415 18260547775515366436 12403814 3 17821729464029491119 12422481 6 18259703389181969420 12616971 3 17458065997115708412 12633257 1 17749392606395592915 12788726 201 17059785411782333600 13140716 1 18265335182302578232 13224815 77 18412546535140382710 13583140 156 16702300204280344491 13675066 3 18113901593297815034 14178342 30 18338521957444224259 14790565 3 18341618130595835977 15142383 8 16515678914481366325 15196674 1 18411703222359035930 15238133 3 18339935852188483068 15375358 24 18201445799854332143 15788980 27 17167577215332386952 15840311 113 17985562052825486745 1601671 61 18411142449980277488 16945 1 18342464724795370326 17349148 13 18408877443305440524 17980427 23 18189333631871935764 1813 80 17095245821756648774 18222031 100 7997970146124881660 19141452 34 18408324414763617027 200 152 17917705816284339759 20511986 3 18131057213201924427 20715895 44 18339081480330228609 21033648 29 18262215786194868368 21150785 3 16773787096597617981 21304253 335 18339371785733183149 21421861 104 18041552534616936794 21452121 103 18343304738889138802 21859007 373 17678447563854643293 22182313 1 18042122055468900429 23402539 116 18338227267153778622 23557571 272 17894625937815197684 23559900 14 18343310279797610982 26918003 58 18411134766457650592 296302 2 16702024183727028790 335352 9 18411986827750217470 34797466 226 15841555231457055152 34934 24 18342457036651176483 350125 39 18410014343214618668 3545911 37 18410575093770192558 3633792 109 18270114605420878601 3680242 22 18335701594529395786 4340502 62 18340497690177540779 5104073 3 18335138747575873610 59755656 215 18341620283197247686 7064713 232 18412545452840116714 7226269 152 18202002114299929801 9709674 26 18342461400480445654 > 505.72 11.82 2.34 1.22 0.7 0.81 0.4 -3.81 -4.01 -0.38 -0.05 -0.13 -0.39 0 > 1086.166 > 274 > 2 5 10 $$$$