6603866 -OEChem-04242421433D 43 44 0 1 0 0 0 0 0999 V2000 2.6343 2.2708 0.9663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -0.1020 0.5875 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 -0.3679 -0.0187 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2856 -1.8424 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 0.5204 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0228 -2.1522 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 0.1286 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 -1.1455 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9866 -0.9474 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 1.3108 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 -0.6914 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 1.7042 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 1.0382 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4364 -1.4705 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1855 0.6993 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -0.5538 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 -1.5748 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 3.1756 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 -0.2058 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 -2.5390 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 -2.0843 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 0.4828 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 1.5528 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 -2.1721 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 -3.1526 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -0.8653 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 -2.0019 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 1.5630 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 1.9480 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 -0.8681 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6941 0.3311 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 1.5737 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0894 1.1415 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 -2.4442 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 1.4079 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4883 -0.8181 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5356 -1.3881 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1892 -2.6348 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3856 -1.3744 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 3.4014 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9418 3.8125 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 3.4398 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 2.2856 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 43 1 0 0 0 0 2 3 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 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 6603866 > 0.8 > 1 5 6 4 2 3 > 17 1 -0.53 10 0.27 13 0.08 14 -0.15 15 -0.15 16 -0.15 2 -0.81 3 0.27 34 0.15 35 0.15 36 0.15 43 0.45 5 0.14 6 0.14 7 -0.14 8 -0.14 9 0.27 > 5.8 > 6 1 1 donor 1 17 hydrophobe 1 18 hydrophobe 1 2 cation 6 3 4 5 6 7 8 rings 6 7 8 13 14 15 16 rings > 18 > 1 > 0 > 0 > 0 > 0 > 1 > 9 > 0064C45A00000001 > 41.1351 > 30.467 > 10366900 7 18114472222584372066 10498660 4 18040991800418214517 10608611 8 18410571751889997380 10646746 165 18261670364086813156 11471102 20 18272938245321836602 12236239 1 16845581928208851867 12403259 226 18410853239809645200 12403259 415 18343015597459231816 12403260 363 18333446534692789094 12654215 9 18196085552447412412 12670546 56 17240476984212305162 12730499 353 18120092780534933117 13464514 151 17907011781641229364 15196674 1 18342181033647085978 15219456 202 18412262796367623932 15961568 22 17896040017359660420 16945 1 18129383692238318778 17357779 13 18335125528019983573 17802600 8 18411419514020163962 18186145 218 18200879478746962474 19433438 38 18410012100587413010 200 152 17918275355181907835 20510252 161 18410293597160416169 20645477 70 18131075921979745814 20681677 76 18337667516797765285 21267235 1 18201169797172651126 21524375 3 18411985784194697914 21652331 79 18410293648362205463 221357 26 18342459222704705518 221490 88 18341055099322879014 22182937 141 18196374719537236985 23402539 116 18187642531433256607 23557571 272 18113618980539730581 23559900 14 17980476763891009742 238 59 18055041359823707213 25 1 18195526995934402476 2748010 2 18413105048308204152 2871803 45 18408882936663953811 3268164 11 17894344463149405189 3286 77 18408322155642617446 350125 39 18412268341228652688 3524813 1 18412259558173558744 5104073 3 18341896242723709986 5281201 14 18341337708281264604 5283173 99 18040984108917595709 6049 1 18411979131037090377 621550 34 18340482369691682993 6438718 38 16198471901364635384 69090 78 18201439220006963950 6913067 236 18268410486471524283 81228 2 17621578941043597530 9709674 26 18341903986471064191 > 359.58 9.2 2.67 0.93 3.07 1.48 0.09 -1.57 0.12 1.59 0.69 0.16 0.36 1.55 > 737.716 > 208.2 > 2 5 10 $$$$