60006791 -OEChem-04252401103D 48 52 0 0 0 0 0 0 0999 V2000 1.1464 5.3851 0.3431 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 -1.3060 -0.6307 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 -2.1771 1.2843 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8292 -0.2896 -0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 -1.7514 1.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3489 0.9835 -0.4312 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 -1.8687 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2038 -1.8828 -1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0189 -0.9623 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7545 -0.4614 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 0.1275 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 -1.4623 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 -0.8703 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 -1.0499 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 -0.4782 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 -1.2034 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 0.8545 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 -2.2802 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 2.0268 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 -2.5866 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 -0.7040 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 -2.9741 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4426 -2.0095 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 2.3322 1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 2.8559 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 3.4666 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 3.9902 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 4.2956 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 -2.8854 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7032 -2.1837 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 -2.5796 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8196 -1.5296 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 -0.5394 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7884 -0.4582 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1627 0.1364 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 1.0151 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6161 0.4385 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 -0.5573 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 -0.3058 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 -2.8490 2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -3.3237 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8534 0.0644 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6898 -4.0229 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 -2.3648 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 1.7025 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 2.6322 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 3.7053 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 4.6355 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 12 2 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 5 14 1 0 0 0 0 5 18 2 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 M END > 60006791 > 0.8 > 1 10 29 22 38 44 18 28 14 37 4 17 20 33 34 13 19 8 3 9 25 40 42 36 30 12 41 31 24 27 26 35 2 15 43 11 7 39 16 23 5 21 6 32 > 35 1 -0.19 12 0.41 13 -0.15 14 0.36 15 -0.05 16 -0.2 17 0.23 18 0.47 19 0.05 2 -0.87 20 -0.11 21 -0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 3 -0.62 38 0.4 39 0.15 4 0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.71 7 0.37 > 5 > 9 1 2 donor 1 6 acceptor 3 2 3 12 cation 3 3 5 18 cation 5 4 6 15 16 17 rings 5 7 8 9 10 11 rings 6 19 24 25 26 27 28 rings 6 3 5 12 13 14 18 rings 6 4 16 20 21 22 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0393A18700000001 > 78.5048 > 45.924 > 10032420 55 17822836646384747455 10050765 1 18122620820356489151 10670039 82 18264783082317359206 10871710 139 18117289051147414980 10937287 8 17258218467452094492 1100329 8 18339929221355297937 11045515 52 18409168805191572893 11477941 20 18343302544630252244 11488393 25 17761502782415570067 11578080 2 17171478248766055791 12156800 1 15939460084774808916 12166972 35 17894633677520189350 12293681 160 18186798046136232011 12788726 201 18190456061092177795 133893 2 18123769800694290169 13402501 40 18269546299669860416 13540713 4 17899407869458409095 14068700 675 18334013883067489396 14347332 77 18267584594384089358 14787075 74 18261111893779104094 14790565 3 17619910561319739369 15439362 3 18049718817924544661 15927050 60 17476922827801247660 15961568 22 18411981404003243876 16994733 274 15357690848025946423 20101258 96 18335993025593401243 20600515 1 18129957688937367853 20642791 239 18261669290693434481 20642791 35 18409438194620897113 20775438 99 17547557636471773751 21033650 10 17975442152024466294 21049683 271 18187932836909843709 21344244 246 17908135830422169511 22907989 373 18049991200049002909 23352939 185 18202285822411240291 235170 7 17774727442329151566 23557571 272 18200881668906295534 23559900 14 18339350989897395519 24771750 20 17973170813992484565 24893989 43 16541779104929151525 255183 451 18125436660734273911 283562 15 18335423405049698298 3298306 158 17762061338585649220 4017518 198 17405990038934582468 4280585 95 18338784706527229963 469060 322 18340212899264590560 497634 4 17560531607617475794 532947 4 18121215647556405376 6669772 16 17692815204206336108 7399639 24 18059846247908639150 > 544.05 10.97 5.54 1.37 8.28 9.24 0.29 -10.86 -5.18 -1 0.57 0.91 -0.22 0.07 > 1213.288 > 290.1 > 2 5 10 $$$$