27697957 -OEChem-03292404243D 38 39 0 0 0 0 0 0 0999 V2000 2.9298 1.0211 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 -2.2276 -0.9723 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -1.3319 -0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 1.1228 1.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 0.9634 -0.7664 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 0.9068 -1.1244 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 -0.6191 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 0.3737 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 -1.2661 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9107 0.7194 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 0.9160 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8086 -0.0717 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 -1.0026 2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5578 -0.9204 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 0.0725 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7309 -1.0831 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 0.9949 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3837 -0.2140 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 1.0932 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0642 -0.9296 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5525 1.2468 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4750 0.2354 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 -2.0418 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 1.7419 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 -0.0377 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 1.4962 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5759 -0.1374 2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 -1.3840 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -1.7859 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5047 -1.4239 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7386 0.3428 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 1.8913 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 1.8823 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 0.8064 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7938 -1.7092 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8715 2.1511 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5128 0.3545 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1230 -2.8092 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 16 1 0 0 0 0 2 38 1 0 0 0 0 3 18 2 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 6 17 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 27697957 > 1 > 1 17 78 39 2 55 3 74 5 27 68 45 61 77 34 103 4 67 10 19 86 99 48 6 85 8 101 30 100 73 37 88 69 7 95 87 63 80 18 90 22 58 43 23 32 65 15 76 91 89 9 97 92 51 46 66 21 41 13 84 53 14 11 28 81 71 54 102 47 20 16 83 94 57 70 52 29 26 59 49 42 75 98 40 36 79 25 24 35 72 60 31 12 96 33 62 38 56 64 50 82 44 93 > 33 1 -0.36 10 -0.15 11 0.34 12 0.09 13 0.14 14 -0.15 15 -0.15 16 0.08 17 0.57 18 0.54 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 0.15 26 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.37 35 0.15 36 0.15 37 0.15 38 0.45 4 -0.57 5 -0.43 6 -0.43 7 -0.14 8 0.08 9 -0.15 > 7 > 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 12 16 19 20 21 22 rings 6 7 8 9 10 14 15 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 33 > 01A6A32500000001 > 64.3775 > 42.143 > 10 15 16558744637615933712 10087517 78 9943535098266381571 10299344 5 18335144185183694222 10319926 262 17775282794284673355 11089746 13 14045739309517985548 11315181 36 18341335569799293281 11524674 6 17132114650118004495 11545043 162 17418089949005580259 11646440 116 16559039306837757539 12236239 1 18334017194155049025 12596602 18 18060134375161457250 12730499 353 15791734096893173288 13533116 47 17894630336415336720 13878862 14 13973384817776733600 14123256 10 16877663465904782684 14251758 9 16415479350458741860 14251764 18 18408889546955855703 14420673 8 18272092686272581143 14528608 73 8214140759227348858 14617045 38 17821731624266490618 14840074 17 17822010912793779999 15183329 4 18407758136089137567 15348495 7 16629954538000572082 15419008 47 16343986875417214368 15537594 2 18040712567493494954 15799311 1 18260842483207564786 1813 80 17748833994564843741 19489759 90 17489871536076896057 21033648 29 15625933201626294467 21150785 3 13767933424662948510 21623969 137 16877949321241883146 220451 1 18260832608977017711 22061861 79 15936403429506328842 22950370 63 18333167275808667308 23016692 55 18411143532844597996 23035841 295 18334296461312516466 23516275 137 18193582007142202154 23522609 53 18117305634000931668 23559900 14 18058443369491822257 2767999 5 11167940260140702394 2838139 119 11312054344315297211 3004659 81 18412831296062558404 3472631 163 11025814089306550538 351380 3 18260263045069450498 397830 11 16199574926317596934 4073 2 18117280478756487840 4325135 7 8646771088550655899 46194498 28 15068344527643944950 465052 167 18410858767954665062 5104073 3 17988083421528162249 5207 217 12468361258114093540 5385378 56 17560254509513224095 54039377 194 18042401332351640786 559249 180 18413670206312516143 59755656 215 17703799080549031134 7226269 152 17775570814833975449 999808 66 17458641042330214195 > 419.31 19.65 1.53 1.3 0.43 0.35 -0.3 4.76 -0.48 -0.21 0.06 0.58 0.23 -2.1 > 891.062 > 232.2 > 2 5 10 $$$$