18771235 -OEChem-03192403553D 45 48 0 0 0 0 0 0 0999 V2000 -1.3621 -0.5151 -2.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5323 0.0029 1.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 -0.6644 -0.2938 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 2.5539 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 3.1491 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0294 3.8872 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 1.3501 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 -0.2160 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 0.1564 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 -1.5865 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 0.1583 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 -0.2114 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 -1.6661 1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9090 0.0748 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 1.2627 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0487 -1.2943 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 0.0144 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 -1.9636 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -0.6836 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 -2.6094 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 -1.9373 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 0.7381 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 2.5626 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 2.7401 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 3.5322 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9039 3.9617 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 4.7676 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2629 0.5348 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 -1.7994 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -2.3734 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 -0.5106 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 1.1719 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 -2.6794 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 -0.9901 2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7938 0.2814 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 0.8503 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 2.0271 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9206 -1.2971 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2310 -2.0531 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 -2.4212 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6239 -3.6190 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -2.4837 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0810 1.2631 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 1.4893 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 0.0740 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 18771235 > 0.8 > 1 22 23 15 21 19 27 18 26 11 17 14 24 25 16 28 4 10 2 3 6 7 13 5 8 12 20 9 > 26 1 -0.57 12 0.59 15 -0.15 17 -0.2 18 -0.18 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.1 24 0.1 25 0.1 26 0.1 27 0.1 3 0.33 37 0.15 4 -0.01 40 0.15 41 0.15 42 0.15 5 -0.2 6 -0.2 7 -0.09 8 0.06 9 -0.24 > 5.8 > 6 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 7 9 15 17 rings 6 3 17 18 19 20 21 rings 6 8 10 11 13 14 16 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 011E6D2300000001 > 51.529 > 30.546 > 10688039 33 18261393317258587221 10906281 52 18337126612721882137 12236239 1 16988562420364002935 12516196 113 18409732880721883411 12553582 1 18341601646874895982 12596602 18 16773514481505592363 12633257 1 18265630938557394403 12788726 201 18263636286392678496 13140716 1 18126271185494898882 13540713 4 17984977095300852030 13544653 18 18335141990191837207 14223421 5 18197498428883618854 14363568 33 18194125345963465985 14386348 63 18334579040212360563 14787075 74 17969222407570986714 14790565 3 17978795936629163416 14840074 17 18059576927177322740 14866123 147 17472422054442323099 14955137 171 18269566098851513116 15422964 175 18410015420502343215 15885798 251 18408890607496253947 15927050 60 17475240579617655452 17357779 13 18339910524977276981 17492 89 18193552269009806778 17804303 29 17968099759281415251 1813 80 18271821132501376549 18785283 64 18046631375861320501 19784866 170 18342177765060903098 20600515 1 18040725744684949797 20739085 24 18339646770909327816 21029758 27 18410574019522258789 21033648 29 17703779315483964667 21421861 104 18116994369072423258 21641784 216 18261406515856956748 221490 88 18126286342498160030 22182313 1 17843959252876189182 23175994 123 18408323285440302413 23184049 59 17989208140176618655 23557571 272 18261393295904693476 23558518 356 17978789004440372476 23559900 14 17908414763195192886 2748010 2 17914607251389916950 350125 39 18199468771401479590 352729 6 17482261618269045892 5104073 3 18198616636751870570 7097593 13 18198063775660977823 81228 2 18193006915130851457 9709674 26 18053941745427945590 > 436.03 9.07 3.34 1.14 0.84 3.08 0.15 -4.41 -2.4 -0.28 0.16 0.58 -0.31 1.24 > 939.561 > 240.1 > 2 5 10 $$$$