856602 -OEChem-05092423403D 46 49 0 0 0 0 0 0 0999 V2000 0.1663 1.4308 -0.8158 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 -0.0190 -0.2703 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 -1.8969 0.3225 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 1.9929 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 3.3812 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 2.2518 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 4.3148 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 3.6074 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 0.2348 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 -0.9321 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1006 -1.3319 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 -1.1408 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 0.8143 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 -1.8270 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 -1.0312 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 0.3433 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 -1.6267 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 -0.8602 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9002 -1.4914 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -1.8307 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5188 -1.0642 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1694 -1.5496 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6442 -1.7697 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 1.3528 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 3.6400 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 3.4708 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6814 1.4997 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2156 2.3270 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 5.2943 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 4.4786 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 3.4756 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 4.1886 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 2.1041 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 1.8263 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -2.8482 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 0.9651 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5068 -1.8515 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 -0.5112 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9455 -2.5289 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4060 -0.8694 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4610 -1.4326 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 -2.2110 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0747 -0.8493 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1385 -1.0651 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0815 -1.6190 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8669 -2.7891 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 33 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 856602 > 0.6 > 1 21 7 17 9 18 19 8 16 20 12 13 23 22 15 14 2 4 3 11 10 5 6 > 27 1 -0.85 10 0.17 11 0.14 12 0.05 13 -0.18 14 -0.11 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 0.33 20 -0.15 21 -0.15 22 -0.14 23 0.14 3 -0.57 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.37 42 0.15 43 0.15 9 -0.07 > 4 > 7 1 1 cation 1 1 donor 3 2 3 11 cation 5 2 3 9 10 11 rings 5 4 5 6 7 8 rings 6 12 17 18 20 21 22 rings 6 2 11 13 14 15 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000D121A00000001 > 60.2483 > 35.638 > 104564 63 18410294675065143573 10670039 82 18263098707934746436 10688039 33 18186802495780210437 11045515 52 18335978753084708711 11101153 10 18335146419110429540 11265709 11 18410858776101429171 11578080 2 17773571932464024897 12166972 35 17822295729254793831 12236239 1 18202285844277024951 12516196 113 18338796818245346963 12553582 1 18340481265800964990 12788726 201 18262508195994557547 13004483 165 18412538821152148811 13134695 92 18266177412699471045 13140716 1 18410862044429597505 13540713 5 17970352512746800986 13583140 156 15267061385392122634 13590594 115 18410296934962103713 138480 1 15312097033615227533 13911987 19 18042138702926332550 13965767 371 17554646935570611051 14347329 18 16735200779839921429 14347332 77 18341058406933097918 14790565 3 17544761586855117076 14910302 57 17489323949079334846 14955137 171 18268159819322205607 15042514 8 18339645525331479189 15439362 3 17978223095882517353 16087824 20 18265894654298555565 17138139 8 17620707801986902941 17357779 13 18338503218760154021 17492 89 18265330612774672386 17980427 23 17560530585815867777 17980427 26 17623843935292391205 1813 80 18270976733478081527 18785283 64 17612032977186292265 200 152 18334853930909280262 20510252 161 18410854339590116640 20600515 1 17846228803230500319 21049683 271 18044102482222072341 21236236 1 18336546002669970026 21267235 1 18335989726336565198 21339142 126 18341330019947270438 21641784 216 18114478802822501212 21731228 192 17617950127364705344 23175994 123 18188211004630114119 23402539 116 18413668015320513183 23557571 272 18341898463438137654 23558518 356 18045509612134565058 23845131 108 17621888586922267465 25147074 1 18187658959946570436 283562 15 18334574594952812402 3091708 16 9136087856103337273 312423 11 18187940439171061294 345986 75 18188192230869283963 350125 39 18410295792331815800 352729 6 18052529976560525557 4409770 3 18265322920534860901 474 4 17764865089009731793 5104073 3 18192419789814200786 5171179 24 18129361847929747609 532947 4 17836085954630856932 7164475 11 18410014291363632126 7471813 234 18129941316680031029 81228 2 18263097529963316897 84936 182 17480303809177840089 > 458.39 9.23 4.25 1.09 5.1 6.54 0.08 -9.27 0.54 -2.3 0.15 -0.68 0.25 -0.53 > 1005.62 > 250.4 > 2 5 10 $$$$