52374038 -OEChem-04232418513D 38 41 0 1 0 0 0 0 0999 V2000 -5.3115 1.6536 -0.0828 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 -0.0564 1.6942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 -0.4607 0.7459 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 -0.9115 -0.3361 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 -2.0531 -0.1478 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 -1.7364 -0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 -1.0029 -0.3648 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1757 0.0257 1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 -0.1429 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 1.1866 1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8869 0.8381 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 -2.4663 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -0.4502 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4465 -0.2056 -1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 -0.9425 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4682 0.7108 -1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 0.1763 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -0.3765 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 1.5421 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3191 0.4626 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 2.3684 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1207 1.8407 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 -0.9576 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -0.8196 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 0.3442 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 1.4005 2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 2.0868 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2039 -2.8966 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 -3.0691 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 -2.5715 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 -0.8918 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -1.9796 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 -0.2929 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2969 0.8723 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 1.9504 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 0.0621 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 3.4424 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9767 2.5101 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 52374038 > 0.6 > 2 91 69 87 98 39 71 15 22 41 86 94 18 6 77 13 76 100 29 88 17 79 11 102 48 44 20 59 67 49 103 89 73 21 70 1 9 99 78 36 68 40 10 105 42 56 24 53 4 8 93 92 26 35 72 3 95 33 52 25 80 45 54 104 84 57 38 32 55 82 47 90 64 62 65 58 27 19 50 83 96 51 97 7 34 14 74 12 75 30 23 81 63 85 66 16 28 31 37 5 46 61 43 60 101 > 27 1 -0.08 10 0.18 11 -0.14 13 0.57 14 -0.15 15 0.32 16 -0.11 17 -0.15 18 0.23 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.66 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.31 5 -0.42 6 -0.23 7 0.48 8 0.3 9 -0.18 > 3.8 > 5 1 2 acceptor 5 1 9 11 14 16 rings 5 4 5 6 17 18 rings 6 17 18 19 20 21 22 rings 6 3 7 8 9 10 11 rings > 22 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 031F2A1600000002 > 40.7595 > 25.538 > 10014705 185 18260548948125755871 10595046 47 18342452656058438695 11089746 13 18040990726654842826 11405975 8 18259983777611283602 12236239 1 17846497020007106806 12403259 415 17749122092164775019 12616971 3 18059867116468545203 12633257 1 16153983672708993228 12670546 177 17418094312734641673 12788726 201 17346328037970543857 12969540 114 17749378248979292775 13103583 49 10953743257894547525 13402501 40 17822003216133453205 13583140 156 17967543384332126379 13675066 3 17386014974129894874 14251757 5 17416395674681146367 14251764 30 8934462747350900952 14528608 73 18202562899694977764 15183329 4 18412259515266051429 15463212 79 18040987471481706595 16752209 62 16845576400359114343 17349148 13 17703510999780892770 17870717 6 15626506090751482989 17959699 21 18409728448046673433 18222031 100 14333404558199375594 18335252 98 18337394941774500915 193927 3 13973678481923292639 200 152 17988924474402434027 20157964 124 18409446960226979815 20511986 3 18130209502611274304 20645477 56 17967532376489136887 20715895 44 18340205163875781677 20871999 31 16271933705168843225 21033648 144 18408320003510425245 21033648 29 16877940504090859645 21033650 10 16987465047371458344 212916 134 15864067672222737857 21298829 104 18413672400688188576 21709351 56 18337396058133123598 22393880 68 18129666425666743196 22950370 63 8935002581262002166 23402655 69 18411419531521767246 23559900 14 18342738486306729618 2838139 119 18334288756263124189 2916195 48 17821726143888038797 29717793 49 17632301142651759326 3004659 81 17845652530389215118 34797466 226 15123501540692397912 351380 3 8142088658669240644 3545911 37 18409452517661479031 465052 167 8214144075253669256 474 4 18334860541106035354 495365 180 17603578604467883738 5104073 3 18186799210077494882 5385378 56 15864906509627433713 57724786 102 17749404683976057500 633830 44 17240483654085584014 > 430.81 13.21 2.13 1.36 2.1 0.14 -0.38 -5.64 3.8 1.07 0.21 -1.79 -0.19 -0.48 > 928.9 > 239.3 > 2 5 10 $$$$