56593025 -OEChem-03292405263D 32 34 0 0 0 0 0 0 0999 V2000 2.9485 2.1361 -0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8275 -0.1854 0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 1.2084 -0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 0.1799 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 2.4510 -0.1992 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4884 -1.8085 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 -2.4915 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -0.3484 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 -1.4999 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 1.0950 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 0.8016 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 0.0804 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 2.1784 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 0.6823 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 -1.2213 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7224 -0.0175 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -1.9212 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7956 -1.3194 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -1.9440 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -2.1873 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5317 -2.6054 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 -3.4793 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 0.3395 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6916 -0.1152 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -1.5668 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 -1.6658 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 2.9884 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 1.6923 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5937 -1.7136 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6038 0.4501 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7209 -2.9344 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 -1.8644 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > 56593025 > 0.6 > 1 5 12 8 3 9 14 4 15 6 11 10 2 7 13 > 22 1 -0.57 10 0.64 11 0.23 12 0.05 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.66 27 0.15 28 0.15 29 0.15 3 0.83 30 0.15 31 0.15 32 0.15 4 -0.71 5 -0.71 8 0.3 9 0.3 > 4 > 6 1 1 acceptor 1 4 acceptor 1 5 acceptor 5 2 6 7 8 9 rings 5 3 4 5 11 13 rings 6 12 14 15 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8A8100000001 > 45.4693 > 30.509 > 10062212 137 18130786793872213711 10616163 171 18124881410918391255 10618630 7 18408886209175481580 11806522 49 18334857199869411726 12107183 9 18126013659013484833 12553582 1 18411412891354894374 12596599 1 17987817240392396043 12596602 18 17131835407975739122 13167823 11 18341896320244058443 13533116 47 18271523225728825331 13551218 46 18412831283315053307 14178342 30 18124024634089031952 14252887 29 18335420205140794440 14790565 3 17833273399618795804 15196674 1 18410855464507733003 15352361 1 18410011009502494842 15375462 189 18201718504560487417 15442244 35 18412548704162287593 15536298 74 18342175600175833435 15885798 251 18408605833789695305 17492 89 18267022945921790211 1813 80 17676491639694579541 18186145 218 17168140161207099465 19141452 34 18342176631542971307 19422 9 18412830204787255353 20261772 1 18060413616935106454 20281475 54 18411138047644151773 20291156 8 18410009914238088762 20374829 77 18261670385387589219 20645477 70 18261106417484610171 21250096 35 18413106164920443395 21267235 1 18411146839574146891 21673915 165 18413106152104418682 221490 88 18262243346851943755 2255824 54 18048037659833886261 22620623 9 17023449860025587205 22646028 28 18411136943826974675 23463225 33 18413110575983634407 235170 7 15719393918996795670 23559900 14 18411693309574672744 2871803 45 18259980453190434754 3004659 81 18186238411907982454 335352 9 18338517426907816029 33824 294 18337952410932544336 3421961 26 18411417336572056304 4214541 1 18411419471360758289 4283 87 18409438198341481531 4416823 128 18410011005360073132 5104073 3 18343026627098428131 633830 44 17167863080161624825 7064713 232 17632294562403743391 76465 3 18261385603655449354 83771 10 18408322172468831212 9709674 26 18261958573662168115 9981440 41 17257928720484488561 > 344.64 9.99 2.66 0.68 1.18 0.3 -0.02 -5.89 -1.3 -1.33 0.26 0.19 -0.08 -0.47 > 746.025 > 190.4 > 2 5 10 $$$$