47047776 -OEChem-03282419323D 53 56 0 0 0 0 0 0 0999 V2000 1.9055 -2.6873 -0.5313 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.1415 1.9857 -0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 1.4779 0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4520 1.9390 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2288 -0.0753 0.1488 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -0.8281 -0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 -0.1901 -0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 -2.0730 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3808 -1.4890 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 -0.9078 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8516 0.2213 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 -0.8769 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2227 1.4114 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2656 0.8079 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 0.3154 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8247 1.4512 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6506 0.2238 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 0.3817 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6869 1.2832 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4388 -1.0643 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6204 -0.8412 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 -2.1968 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8629 -0.1282 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 -0.4804 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 0.9187 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 -3.1939 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 0.2142 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 1.6134 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 1.2611 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3636 1.5265 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 -2.9093 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8275 -2.4033 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9641 -1.5374 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9328 -2.0259 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 -1.7711 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7690 2.3072 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 2.3831 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7815 -0.1510 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7721 -0.6063 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5988 2.1274 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6929 0.8656 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5993 1.6716 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -1.6694 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6027 -1.2861 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 1.2056 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -3.5403 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 -4.0710 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 -2.7698 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6846 -0.1097 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5457 2.4277 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9432 1.6735 2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7061 0.4984 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2448 2.1721 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 43 1 0 0 0 0 7 20 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 37 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 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 28 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 47047776 > 1 > 1 10 9 3 12 11 6 13 8 4 5 2 7 15 14 > 37 1 -0.08 10 -0.14 11 0.12 12 -0.15 13 -0.15 14 0.57 15 0.09 16 -0.15 17 0.06 18 0.54 2 -0.57 20 0.44 21 0.17 22 -0.14 23 0.05 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.28 35 0.15 36 0.15 37 0.15 4 -0.36 43 0.37 44 0.15 45 0.15 49 0.15 5 -0.48 50 0.15 6 -0.49 7 -0.57 8 0.14 9 0.3 > 7.6 > 9 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 7 20 21 22 rings 5 5 8 9 10 11 rings 6 10 11 12 13 15 16 rings 6 23 24 25 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02CDE46000000001 > 93.9475 > 45.758 > 10 15 18409445903981782914 10050765 1 18196093231770011216 10165383 225 18343299289335152400 10391435 84 18334296479120445187 10835480 77 18409729539226602205 11007060 377 18189625960674400769 11135609 187 18411700946732991179 11181472 205 16342875218185901019 11315181 36 18060422418118972835 11374522 155 18192430986414821148 11408170 108 14707473760725963384 11456790 92 12324246027842640941 11638347 137 16153421741000424712 11719270 70 18412261723275217986 11724838 91 18261391191803423286 12516196 113 18273496754268251545 12645989 146 8862933962480908179 12838862 33 18342164583584751604 13553643 46 17530961376540057885 14118638 360 17560807584698268768 14294032 229 17987512788179701678 14461889 52 18335424595119863826 15890870 6 18340490062922557092 16989713 51 17701814608670942159 17093844 174 18040156219769509755 18608769 82 18341612667803337890 19315958 150 18411705361722449103 20105231 36 11383826100365196349 20157964 124 18409731725597343734 21150785 3 16343702131959684853 22149856 69 18270421424224215107 22224240 67 18409728495918944242 23559900 14 18411134762785383409 23576562 1 16558170731691882049 335352 9 18409727371159661373 335507 130 18337957904311955519 34797466 226 18131075896061840030 4073 2 18260274057334599043 4149490 64 17603305916720227603 4325135 7 18408324393114499620 45377200 153 14692276401058413861 4625314 4 18410295830480210334 4874694 18 18334573547017877651 5104073 3 18338522919759674186 59682541 35 18339361971675006778 6201320 215 15141501573343169879 636775 72 18410292468212492129 99344 41 18334858324570776599 > 588.68 30.44 2.54 0.87 9.33 1.45 0.03 -16.45 3.12 -2.35 -0.39 -1 0 1.68 > 1269.415 > 327.5 > 2 5 10 $$$$