60193787 -OEChem-04262420193D 68 72 0 1 0 0 0 0 0999 V2000 -2.5612 -2.0273 2.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 1.7240 -0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1262 -2.2260 -0.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 0.3776 0.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 4.5774 -0.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -1.9045 0.3657 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 -0.5363 -0.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 1.6976 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2711 0.3255 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 1.5356 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 2.2565 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 2.7056 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 -0.8335 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 -0.9610 0.7126 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0001 3.7182 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 4.1441 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -0.0804 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 -1.4770 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 -1.5181 2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 0.6018 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8167 -0.4790 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 0.5883 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 5.9737 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 -3.2978 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 -2.2250 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0582 -1.6228 -2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9011 -0.6960 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4785 -2.8053 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9801 -2.2115 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9735 -0.1464 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 -1.5328 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0637 -3.6450 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 1.3710 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 2.4482 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 1.6427 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 2.1874 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 2.7082 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4585 2.4054 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 -1.6305 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 3.8009 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 4.0460 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 4.7906 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0558 4.2374 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 -2.3375 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 -0.7492 2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9414 0.4892 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 1.6677 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 6.6232 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 6.1256 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 6.3137 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -3.6610 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 -3.4200 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 -3.8667 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1466 -1.4572 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 -3.3022 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8847 -1.3635 -2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 -1.8590 -2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6979 -0.1938 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8610 -0.3243 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6243 -3.4653 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2501 -3.4046 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9992 -2.5365 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3361 -2.5402 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8848 0.3806 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -2.3683 2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0655 -4.0323 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 -4.0873 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -3.9479 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 65 1 0 0 0 0 2 20 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 25 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 46 1 0 0 0 0 22 30 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 31 2 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 M END > 60193787 > 1 > 1 12 11 10 4 6 9 3 7 2 5 8 > 30 1 -0.68 10 0.3 13 -0.33 14 0.48 15 0.27 16 0.27 18 -0.15 19 0.28 2 -0.57 20 0.69 21 0.3 22 -0.15 23 0.27 24 0.26 25 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.28 4 -0.66 47 0.15 5 -0.81 54 0.37 55 0.15 6 0.05 64 0.15 65 0.4 7 -0.73 8 0.18 9 -0.18 > 7.6 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 cation 1 7 donor 5 21 26 27 28 29 rings 5 6 9 13 17 18 rings 6 17 18 22 25 30 31 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967BFB00000001 > 79.9315 > 61.073 > 10169797 241 17752767102545850899 10411042 1 18411420587661696170 10622 236 17127866266370139391 10693767 8 18270950319398199319 10930396 42 18192401231244443952 11045515 52 18339079293959941561 11227688 84 18265070045181995699 11331351 85 17916044381337463825 12166972 35 18113624477776408734 12403260 363 18117845400590475718 12645989 146 18269844121207989262 12788726 201 17974286521631021936 13140716 1 18191048766984707586 13540713 4 17607813004451482795 13590594 115 18410863131562862209 13911987 19 18189355574897170318 14068700 675 18131915966032121299 14347332 77 18194402183024077110 15021287 119 18341066150932621539 15361156 5 18049749342399627022 15439362 3 18194116558760967813 15775530 1 17754748456636742955 16087824 20 17978511937129625937 16988056 13 18336251449101742469 17492 89 18341607187825819599 17686467 74 18272080575419588842 20775438 99 17765128945957612055 21344244 246 18267864080674228380 22182313 1 17681559461076099905 22393880 68 18187909678546429887 23558518 356 17757561750615546914 23559900 14 18335977688207184267 23929065 36 18049704249658734112 24771293 8 18271517702227082720 24771750 20 17684380829214418700 249057 3 18341048520255738845 283562 15 18263366876580118394 3380486 145 18194703478889276145 4015057 19 18262525895754932555 4017518 198 17617377720547991628 4353968 344 18195812869786592470 46194498 28 17604707906009748757 463206 1 18411421730355781279 484989 97 18116162249303254387 6058803 2 17828492362916182946 6669772 16 17908421703461663844 6700243 42 17771935764978523828 70251023 43 18341047536217533355 > 621.01 12.16 6.11 1.38 6.19 9.27 -0.24 -16.38 5.25 -4.14 0.74 1.13 -0.27 0.33 > 1335.302 > 343.8 > 2 5 10 $$$$