4694338 -OEChem-05082405473D 46 49 0 0 0 0 0 0 0999 V2000 -3.2738 -3.4281 -0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 2.6111 -0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -2.7184 0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 1.4675 -0.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3289 -1.4201 0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 1.4794 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 2.3042 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 2.9106 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7656 3.7491 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 3.8373 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 0.6597 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -0.6847 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 -1.3707 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -2.1646 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 1.3861 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -1.4929 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 0.6008 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 -2.7858 -1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -3.5450 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3664 -0.7885 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 1.2597 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -1.5246 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 0.5243 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7872 -0.8663 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 0.8725 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 1.0595 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4515 1.9206 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 2.2675 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 3.2810 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 2.9278 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 4.3551 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 4.1775 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 3.5592 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 4.8697 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 -0.9094 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 -0.7755 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 -1.6141 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 -2.2629 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 -2.7560 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -3.3865 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 -4.1587 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6688 -4.0714 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7092 2.3437 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -2.6103 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7898 1.0366 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 -1.4385 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 4694338 > 0.8 > 1 2 > 25 1 -0.56 11 0.11 12 0.11 13 0.37 14 0.37 15 0.47 16 0.47 17 0.09 18 0.28 19 0.28 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 4 -0.84 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 6 0.37 7 0.37 > 4.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 6 1 5 13 14 18 19 rings 6 11 12 15 16 17 20 rings 6 17 20 21 22 23 24 rings 6 4 6 7 8 9 10 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0047A14200000001 > 75.5627 > 45.695 > 10411042 1 18193840572689001890 104564 63 18340772632055443222 10670039 82 18118697736998762220 10967382 1 17833550098717661660 1100329 8 18411141380997878385 11045515 52 18192704777309092487 11101153 10 18120097432296037076 11115154 58 17915152815790654015 11578080 2 17273959410784927579 12553582 1 18049174550825438922 12788726 201 18339344315207013787 13004483 165 18268422602368979667 13134695 92 17766557233220649183 13140716 1 18266746959590751161 13149001 5 17554072955835536670 13583140 156 16516528785841862672 13681431 1 17761202620009208705 138480 1 16464454561660173448 14178342 30 18410281515754814896 14790565 3 18051134683505125228 14866123 147 18338233756522633835 14955137 171 17183918397952895048 15131766 46 15794304823587264654 15309172 13 18050571733414294081 15927050 60 18122626041860574606 16087824 20 18410575073033983917 16728300 4 16090926320168925826 17138139 8 17696426838448633101 17357779 13 18267291222046788454 1813 80 17911822458497824551 19591789 44 18049444747022598083 20739085 24 17977970181947422787 21041028 32 18194974160724188155 21120745 212 18194705857980008677 21197605 99 18267039258750367377 21307412 95 17483696511520288406 21478907 32 18410290358570445383 21524375 3 18194405481110177729 21641784 216 18116165548291390180 21731228 192 18122917421178906969 2334 1 18050007997644855117 23419403 2 17273115011519448409 23558518 356 18260834812901954098 238 59 17033565190712775661 2748010 2 18049991487616470133 283562 15 18337666529145496658 3091708 16 9202248764949339209 3178227 256 17474120795115877955 350125 39 18411423938153412304 3729539 64 17116378177518910822 3886686 26 17904723780154725794 474 4 17692811493338884897 5104073 3 18411129226804401226 6004065 56 17476905226661784607 633830 44 17268352725901342277 6438718 38 18130787832647495095 6443956 14 18049160274385698231 7164475 11 18410575136672178692 7471813 234 17483395601605182471 81228 2 18335977661894269529 9709674 26 18341895148024072030 > 466.34 6.96 5.19 1.06 8.62 0.72 0 -0.91 -0.18 -7.12 0.02 -1.02 0.02 -0.56 > 1014.039 > 251.7 > 2 5 10 $$$$