54736038 -OEChem-04242410383D 42 44 0 0 0 0 0 0 0999 V2000 1.6547 -3.0007 0.6721 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 1.6724 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0003 1.5475 -0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 0.2398 0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -0.2280 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 -0.6207 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4806 0.2894 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 -1.0997 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 -2.1621 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 -1.8812 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 0.5342 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9147 0.6551 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 1.3171 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 -1.3963 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 -3.4853 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6846 1.2152 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 -2.7116 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 -3.7582 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0113 1.3241 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 2.3579 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9301 2.3721 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 3.4059 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 3.4130 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 -1.0595 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 0.5387 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 1.1695 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 -0.4772 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 -0.2236 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 1.3938 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 -0.6154 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 -4.3290 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 2.1201 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7519 0.4765 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0915 -2.9124 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -4.7834 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1656 0.5303 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 2.3625 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 -2.7376 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 2.3795 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 4.2155 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4582 4.2292 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4673 1.9011 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 42 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 54736038 > 0.8 > 1 12 9 11 8 10 5 3 7 4 2 6 14 13 > 32 1 -0.53 10 0.05 11 0.62 13 0.12 14 -0.15 15 -0.15 16 0.28 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.68 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.15 4 -0.29 40 0.15 41 0.15 42 0.4 5 0.14 6 -0.12 8 0.12 9 0.03 > 5 > 7 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 6 13 19 20 21 22 23 rings 6 4 6 8 9 10 11 rings 6 8 9 14 15 17 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 034334A600000001 > 80.6346 > 35.544 > 10165383 225 18270972258312504985 10411042 1 17834396000668878114 10493431 412 18411423869117398505 10871710 139 18335422408347967879 10967382 1 17261018928031571987 1100329 8 18267022950411319161 11101153 10 17976263761988419812 12107183 9 18118673328598833458 12390115 104 18271537415514879008 12553582 1 18194105542111740379 12788726 201 18264198270036629762 12954195 1 18271810154870682342 13140716 1 17978210979389366259 13540713 5 18263627516338777530 13583140 156 16591387849090696411 138480 1 16899332340153758123 14251764 75 18125168129876480441 14508225 48 18053093210129364663 1454969 45 18410294693026085265 14713325 29 18336553810245541066 14790565 3 18053672369258413992 15230672 131 18265340513343969118 15289351 153 17828775277346502668 15463212 79 18333445439581682456 15842332 3 17969200322986281778 16087824 20 18411135867050992215 16945 1 18268411577251312467 17134986 127 18050284769442732638 18785283 64 17761212116181952099 19591789 44 18196932171979615259 20101258 96 18119541082772880768 20871999 31 18342175605051140308 21033650 10 18263667168146143564 21120745 212 18121791778975474221 21236236 1 18341051908330489322 22122407 14 15502366868509811230 2255824 54 17550099260925473043 22907989 373 18263904657429034647 23227448 37 18410859871476884772 2334 1 17618204548590325379 23557571 272 18130797801809979364 23559900 14 18053939838931873544 238 59 16963190944924436117 25147074 1 18187912981339662778 2748010 2 18124874564956656227 283562 15 18265325282287254306 350125 39 18411700997940549145 3610482 184 17969244351107502900 3729539 64 17621625820917797110 394222 165 17972033630869120808 458136 41 17982454798104051481 5048184 11 18338232661474459872 5252454 2 18339638936873012832 5283173 99 18341896355268714608 59554788 170 17982164827407618578 59755656 520 17916607348571111072 6034566 193 18335135337446128541 6327066 14 18262514788769733612 633830 44 17556862417051494437 7808743 9 18409448077203754952 81228 2 18194949950024936091 > 450.74 9.43 4.97 1 19.72 2.03 0.02 -8.67 2.09 -6.06 1.01 -0.01 -0.18 -1.38 > 972.679 > 245.4 > 2 5 10 $$$$