60193621 -OEChem-05102406423D 63 67 0 1 0 0 0 0 0999 V2000 3.8832 0.5827 0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 -3.2853 2.4292 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1408 -1.1842 -0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 -0.2822 0.7584 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 4.3397 -0.2552 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -1.8745 0.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 1.4782 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 1.0328 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 0.2771 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 1.9713 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6277 2.6498 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 -1.4414 0.9638 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4779 -1.0084 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 3.3035 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 3.9441 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 0.1644 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5638 -1.7304 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 -0.3744 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 -1.1892 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 -1.9570 2.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0864 -1.8531 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2401 -1.9440 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 -2.2339 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5487 -1.6630 -2.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 5.6139 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2911 1.0678 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 -1.6722 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 0.5991 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8851 -0.7513 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3968 -2.5799 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 1.7846 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 0.9295 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 2.0986 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 1.2149 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 2.3738 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 2.8692 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 -2.2427 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 3.6140 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 3.1699 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 3.8316 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 4.7287 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 -2.5183 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 -2.8761 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -1.3459 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 -1.9772 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5900 -0.9443 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3543 -2.6363 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 -2.9886 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -1.3091 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 -3.3255 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5929 -1.8415 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6937 -0.5832 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -2.1278 -3.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 6.4011 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 5.9356 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 5.5552 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 2.1252 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0985 -2.7363 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3290 1.3049 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 -3.5968 3.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4430 -2.7460 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2874 -2.9067 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7868 -3.1737 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 20 1 0 0 0 0 2 60 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 25 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 14 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 13 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 14 38 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 19 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 19 27 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 60193621 > 0.8 > 1 10 6 9 5 8 4 11 12 7 2 3 > 28 1 -0.57 12 0.48 13 -0.33 14 0.27 15 0.27 17 0.06 18 0.57 19 -0.15 2 -0.68 20 0.28 25 0.27 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 4 -0.66 43 0.27 5 -0.81 57 0.15 58 0.15 59 0.15 6 0.03 60 0.4 7 0.18 8 0.3 9 -0.18 > 6.6 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 1 6 donor 5 17 21 22 23 24 rings 5 6 9 13 16 19 rings 6 16 19 26 27 28 29 rings 6 4 7 8 9 12 13 rings 6 5 7 10 11 14 15 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B5500000001 > 77.0827 > 61.073 > 10169797 241 17752769301685345923 10871710 139 17974585593094226348 10906281 52 18263935508775818176 11578080 2 13265249765376514744 12035759 4 18043534897898659376 12293681 160 18041006115834134930 12788726 201 18047189639926080040 13009979 54 17917722292427851273 131258 43 18129123228605734700 13149001 5 18042697280455060978 13540713 4 17753331160948844171 13757389 114 17838359396526608892 13782708 43 17488462962919385382 140371 6 18267591380437503840 14068700 675 18262520295629086756 14347332 77 18194398880104678962 14508225 48 18341051830947699316 14790565 3 17332528973494795057 14910302 57 17769945576007611678 14955137 171 18266200390917040145 15081414 286 18339366365284346424 15439362 3 18047185529875109837 15475509 8 18200039430662928725 15664445 248 18409442600935427160 15775530 1 17756727581756497810 15961568 22 18411135858218665720 1813 80 18343024380208039470 18393751 57 17842812673039517984 18681886 176 18341038701290795155 20600515 1 18192405619783044320 20775438 99 17835223920451174703 21049683 118 11603389848762362492 21285901 2 17916588626893213222 21344244 246 18268713990282911292 22393880 68 18335970992221528431 23559900 14 18271514408266481039 24771750 20 17758965105036016324 266924 1 17753891610735342602 283562 15 18262518062093124794 2838139 119 14779553387266014062 3298306 158 17905057193981289004 340366 18 18130502037203256119 350125 39 18334848464259801429 3552219 110 15440249967778210642 376196 1 17542771458086756593 38695281 34 17764868383324111240 4017518 198 17768536346284417964 4280585 95 18411134706581530238 46194498 28 18265044911549116557 484985 159 15907450896588708934 70251023 43 18341897338299286802 7399639 24 18059277787648911450 9981440 41 17258206896535795689 > 584.83 10.62 5.39 1.73 6.59 9.25 -0.35 -12.91 6.9 -1.66 0.05 -1.44 -1.11 0.28 > 1266.867 > 320.6 > 2 5 10 $$$$