60193795 -OEChem-05052415373D 77 82 0 1 0 0 0 0 0999 V2000 1.7979 -3.6567 2.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 -0.9673 0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3329 0.6246 -1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8278 -4.5877 -0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 3.3993 -0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 -1.1725 0.8727 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -1.5784 0.4614 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 -3.0271 0.0779 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9795 -5.3990 -1.4876 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 1.0682 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 2.4319 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 1.3067 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.2446 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 0.2484 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 3.6405 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 2.2825 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -1.1096 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 -1.9767 1.0053 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5729 4.6071 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0867 4.5512 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2757 0.6024 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 5.8241 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 4.4438 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0526 -0.5580 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1725 5.7393 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0496 4.8605 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -2.5404 2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 -1.6772 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 1.7900 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4159 -0.5832 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 1.7796 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0078 0.6095 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 -3.8093 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 -3.6449 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7544 -4.9148 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0430 -0.6055 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8444 -2.6988 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -5.5472 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 2.5931 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 2.4373 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 0.3601 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 1.7127 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 0.7198 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0793 0.2250 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 4.5125 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 3.8527 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 2.6304 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 1.7349 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 -2.7952 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 5.4833 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 4.7950 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 3.7044 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2607 6.7161 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 5.8940 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4756 3.4352 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 5.1354 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 -2.5390 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8632 5.2753 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5657 6.7327 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3632 5.3910 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6927 3.9789 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -2.8915 2.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -1.8026 3.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 2.7139 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 -1.5268 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7339 2.6997 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 -3.4703 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 -4.0033 3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0624 -0.9555 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6586 -1.3657 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0809 -0.4102 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 -1.7785 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8043 -3.1323 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3049 -2.4589 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -5.9700 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 -6.3558 -2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 -4.8119 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 68 1 0 0 0 0 2 28 2 0 0 0 0 3 32 1 0 0 0 0 3 36 1 0 0 0 0 4 9 1 0 0 0 0 4 34 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 28 1 0 0 0 0 7 17 1 0 0 0 0 7 24 1 0 0 0 0 7 57 1 0 0 0 0 8 28 1 0 0 0 0 8 33 1 0 0 0 0 8 67 1 0 0 0 0 9 35 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 27 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 21 24 2 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 29 31 2 0 0 0 0 29 64 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 M END > 60193795 > 1 > 2 36 88 48 92 46 68 67 94 44 81 57 60 31 29 70 91 69 51 90 16 15 63 71 38 42 39 53 96 49 20 41 74 21 86 79 87 19 17 77 30 62 47 35 10 83 93 32 85 45 78 56 22 66 34 73 58 72 5 64 55 26 12 61 11 14 24 18 76 59 13 97 80 50 6 9 75 95 27 8 40 89 23 65 28 52 84 25 3 4 1 54 33 43 37 82 7 > 36 1 -0.68 10 0.18 13 0.3 14 -0.18 15 0.27 16 0.27 17 -0.33 18 0.48 19 0.27 2 -0.57 24 -0.15 27 0.28 28 0.69 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.06 34 -0.04 35 0.11 36 0.28 37 0.18 38 0.18 4 -0.02 5 -0.81 57 0.27 6 -0.66 64 0.15 65 0.15 66 0.15 67 0.37 68 0.4 7 0.03 8 -0.49 9 -0.41 > 9.6 > 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 20 22 23 25 26 rings 5 4 9 33 34 35 rings 5 7 14 17 21 24 rings 6 21 24 29 30 31 32 rings 6 5 10 11 12 15 16 rings 6 6 10 13 14 17 18 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967C0300000002 > 97.5892 > 76.301 > 10190206 1 18334572421599153556 10462674 296 18052820536132006443 10930396 42 17615376571221058744 11062273 19 17183908506881212668 11331351 85 18196096766311733789 11386260 185 17764570403236508455 11621639 336 18409166611064970411 12522641 68 18194401091669627404 12788726 201 18260826025404063642 13540713 5 18040990697492386242 13590594 115 18265060317517666401 13692114 37 18123448515650141657 13757389 114 18412549803847690141 14068700 675 17842848986191770786 14114211 80 18126009252467112353 14294032 229 18337680732781751184 14556957 393 18044117841505372756 14790565 3 18121499059938348037 15361156 5 18191330315355917214 15400415 2 17978226063151667621 15444296 8 18271246139638726701 15705408 1 17618222153545013837 15927050 60 18263646169502478480 15979999 66 17907857658196259796 16090146 7 17697319517193533754 16988056 13 17689705781275743261 18365409 1 18336271154063400580 20505436 4 17896607172502087544 21344244 181 17838627656236174100 21365058 27 18124321510544990669 23559900 14 17544472415270118690 24771293 8 17694782218024543296 283562 15 18260265287364113234 3103668 31 18410577301225010629 3388396 114 17686365443713880340 4015057 19 17613722939079589602 4046055 25 18195530526065464100 4353968 344 18339369690781134524 4461854 278 18267041492191688825 6700243 42 17841188646498212692 > 733.64 13.25 10.6 1.5 18.07 6.81 -0.39 -11.21 4.1 -24.39 4.08 0.08 1.4 -2.18 > 1587.329 > 402.8 > 2 5 10 $$$$