68827603 -OEChem-04242421323D 45 49 0 0 0 0 0 0 0999 V2000 1.0614 -0.9385 1.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 1.1033 2.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 1.0319 0.4734 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 0.6690 0.1358 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 -4.1135 0.6161 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 2.2730 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 2.9784 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 2.0589 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 0.9517 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7517 -0.0128 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 0.1062 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 -1.1490 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 2.2144 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -0.0280 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 0.4405 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6202 -0.0421 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 -1.1688 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3865 1.2347 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 0.1217 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 -2.1027 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 1.8677 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8653 0.4980 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5451 2.3725 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3085 1.6554 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 -1.9734 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -3.1809 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -2.9129 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 -3.9547 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 2.8975 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 2.0213 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 3.9724 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 3.0632 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 3.0750 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 -0.8981 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 -1.9211 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 1.3331 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 -0.6328 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 2.3822 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4452 -0.0264 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 3.3029 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2529 2.0842 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 -1.1471 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4971 -3.3391 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3459 -2.8309 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 -4.7130 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 5 26 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 68827603 > 0.8 > 1 43 93 42 75 95 68 90 3 82 53 27 37 33 73 20 88 81 71 18 89 101 87 21 24 67 72 52 15 85 97 55 100 32 49 99 16 28 6 65 80 47 34 91 54 23 86 61 102 66 63 40 4 35 58 51 57 92 45 59 2 77 60 62 7 39 94 5 44 50 8 19 25 31 76 29 26 74 56 30 79 17 96 14 36 46 84 22 11 83 64 13 41 98 12 70 48 9 78 69 10 38 > 41 1 -0.57 10 -0.24 11 0.63 12 -0.05 13 -0.15 14 -0.15 15 0.65 16 -0.2 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.05 21 -0.18 22 -0.11 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.16 3 -0.48 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 0.3 7 0.14 8 -0.14 9 0.12 > 4.6 > 9 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 acceptor 5 3 6 7 8 9 rings 5 4 10 12 16 17 rings 6 4 16 21 22 23 24 rings 6 5 20 25 26 27 28 rings 6 8 9 13 14 18 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041A39D300000001 > 85.0876 > 45.861 > 107951 10 18340212989153305783 11370993 70 18341330084519258772 12035759 4 18058454209550991962 12173636 292 18194957676317569703 12363563 72 16199602405798003208 12422481 6 17834926725872360458 12592029 89 18411144614728080491 12788726 201 17612301257670457938 133893 2 17983595017067894779 13544653 18 11383839293808097981 13941206 138 18334856151386338298 14117953 113 18337950066207539606 14713325 29 18263371442014491435 14790565 3 18408887330220676316 14840074 17 18044345303031508178 15163728 17 18261970599232701341 15439362 3 18337392613042130108 15463212 79 18191295190380062760 15664445 248 17767412275078562759 16752209 62 18128530651493144642 167882 2 18337958861625360646 17138139 8 17773857839883654655 1813 80 17832691379941547683 19315092 285 13757806841378697812 20642791 178 17984701109134090315 20691752 17 18122359981626471234 20775438 99 16115389934027263007 21033648 144 18041270067123089325 21033650 10 17487087563687652432 22907989 373 17833276693562436223 23366157 5 18191863414717217563 23419403 2 17755904906751762459 23559900 14 17271438003148062287 244849 19 17680459679044934209 25147074 1 17773307947395866129 3298306 158 18343017804623886119 340366 18 18187932853926663476 350125 39 18265337385879393707 38695281 34 18408885126833173426 4017518 198 17988926661733798702 4058900 60 18261684692113627654 4280585 95 17695632853282472822 469060 322 16534839364989823592 474 4 18409444752724734711 6034566 193 18191328132689916092 6138700 20 18341051796994253430 9981440 41 18410009974510510843 > 549.55 9.47 4.29 1.39 0.42 4.17 0.4 -8.38 -3.18 -1.24 -0.51 0.29 -0.07 -0.82 > 1244.769 > 286.2 > 2 5 10 $$$$