49839581 -OEChem-04252420423D 47 50 0 0 0 0 0 0 0999 V2000 -3.6635 1.2760 1.1708 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0293 4.2819 -0.0814 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 4.1718 -0.8006 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 3.9774 1.3195 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 -3.0613 -0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7697 2.1660 -0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -0.8807 0.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 -0.9302 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3442 0.3841 -0.5824 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9134 2.4513 0.5187 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -2.7702 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 -2.0089 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -2.9279 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 -2.1926 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 -0.5161 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 -4.0833 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2886 -0.1847 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -2.4582 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 -0.0800 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 -4.2409 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 -2.3261 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1278 -1.7015 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -4.8186 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 2.1355 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 1.2989 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2940 -0.6225 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1198 1.3633 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2580 1.5930 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4016 0.2141 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 3.6096 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1595 2.7975 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7183 4.0833 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4335 -1.1841 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 -4.5508 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 -3.3743 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -4.8302 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8717 -2.0202 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1447 -5.8401 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 -0.4319 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 1.7261 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 -1.6775 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1331 2.2269 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3763 -0.2072 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 3.0850 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6203 4.3649 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9696 3.9461 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9797 4.8838 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 27 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 21 2 0 0 0 0 6 31 2 0 0 0 0 7 12 2 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 39 1 0 0 0 0 9 15 1 0 0 0 0 9 27 2 0 0 0 0 10 27 1 0 0 0 0 10 31 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 25 1 0 0 0 0 19 26 2 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 25 40 1 0 0 0 0 26 29 1 0 0 0 0 26 41 1 0 0 0 0 28 29 2 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 31 32 1 0 0 0 0 32 45 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 M END > 49839581 > 1 > 2 65 23 59 57 13 36 58 39 35 61 64 20 56 10 15 51 33 24 27 7 50 9 45 3 19 34 60 26 29 48 4 12 43 55 66 67 16 25 18 52 49 21 31 46 32 38 30 5 28 41 63 44 53 1 11 37 47 40 6 22 54 17 14 8 62 42 > 43 1 -0.08 10 -0.49 12 0.31 13 0.09 14 -0.15 15 0.23 16 -0.15 17 0.3 18 -0.15 19 0.12 2 -0.34 20 -0.15 21 0.54 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.44 28 -0.15 29 -0.15 3 -0.34 30 1.16 31 0.57 32 0.06 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 5 -0.57 6 -0.57 7 -0.57 8 -0.55 9 -0.57 > 7 > 9 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 9 15 17 27 rings 6 11 13 14 16 20 23 rings 6 19 24 25 26 28 29 rings 6 7 12 15 17 18 22 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02F87DDD00000002 > 86.2539 > 45.763 > 10439779 11 18122054571345932096 10556698 54 17702929465662510649 10673678 19 18341055116892956435 10675989 125 18338516331068617784 10917259 69 18337394946454856516 10937287 8 18409730707252641082 11273773 38 18410575076384926560 11374522 174 18188790408303268429 11386260 185 17982731874781524647 11828042 163 18340216215834320436 11828042 53 17831314053320351484 1200032 147 18187089408022241066 12107183 9 18261657273934207562 12124843 1 18060423546920691420 12888983 3 17535177853651900749 12925494 130 18409167744144558449 13008946 282 17898840249915169067 13782708 43 12031203098018105309 13944108 23 18340488846787422864 14117953 113 18339925901434527740 14223995 32 18269549593994146448 14251764 75 18410293601423578763 14790565 3 18410013251411736579 14931854 50 17988648458318659320 15064981 194 18201450185648898667 15142526 21 18333733498738827795 15198563 99 17697311085846808375 15320295 44 18201430402819258663 15320467 1 18410576154485229032 15400415 2 18409729607551225932 15513586 35 16158786485485724836 15840311 113 18193280698559204461 15980000 95 17616813237333592506 16087824 20 18337675197164589614 16708801 149 18195231446540033448 19053607 189 18269825558110981096 19302320 297 18263926549072644410 20609170 84 16878499012874966549 20691028 202 18336265738146251268 20715895 44 18411136948691329650 21049683 118 17603303726471704803 21298829 104 18409731725402262661 21772523 7 17896862285529666981 22122407 14 18122356675107873571 23522609 53 17315641970695686172 23569914 152 9077722335465637251 23845131 108 18187934941297230251 27425 322 18340769243743862423 2838139 119 18340768251627099678 3472631 163 18271807861590723039 376196 1 18410292540757587074 397830 11 18042423339816183179 4144715 1 17974014148740128666 5223283 242 17556044405880486166 550186 72 17257936425666184582 5951187 136 18199475380544207366 6058803 2 18268405998590767007 6697151 62 16742808116078429315 6898599 12 18201431506957747079 7288768 16 18040998478982025259 7970288 3 9476280597690354267 9849439 229 18335144210610834159 > 608.91 19.97 7.24 0.94 15.58 0.83 0 31.17 2.33 -3.48 -1.36 0.59 -0.06 -0.97 > 1332.901 > 334.5 > 2 5 10 $$$$