17433488 -OEChem-05042419003D 49 52 0 0 0 0 0 0 0999 V2000 4.9858 -1.3768 -0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -1.1110 -0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6627 -0.0198 0.1013 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 -0.1204 -1.0929 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 -1.5982 0.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7976 -1.4339 2.2868 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 0.1120 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -1.9982 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 0.8655 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -1.3150 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 -1.7933 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 0.5295 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 -1.1279 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0776 -0.1577 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 1.7762 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 0.4019 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3097 2.3357 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 0.4824 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4539 1.6487 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6717 0.0792 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1271 -0.9729 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4650 1.5324 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 0.7167 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -1.3898 -2.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6580 2.1715 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3626 1.7634 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 0.8025 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 -0.1246 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 -2.3048 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 -2.9090 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 1.7169 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 1.2575 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -1.1460 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -2.0028 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 -2.8366 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 -1.8303 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 2.3346 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2341 -0.1279 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4006 3.3049 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4353 2.0838 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 1.8709 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4528 0.4187 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7994 -2.4299 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 -0.9481 -2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 -0.8505 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0342 2.9874 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2904 2.2571 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2662 -0.7560 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3661 -2.2191 2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 24 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 13 2 0 0 0 0 4 18 1 0 0 0 0 5 13 1 0 0 0 0 5 21 2 0 0 0 0 6 21 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 17433488 > 0.8 > 1 53 67 16 65 81 35 115 64 15 61 84 106 85 14 49 30 113 100 90 88 104 63 77 111 50 103 96 91 93 95 72 29 116 83 4 112 36 114 109 75 48 37 86 57 68 23 12 42 99 80 55 66 73 94 97 74 21 87 22 54 52 98 26 27 108 82 47 2 20 76 39 69 58 78 70 89 92 43 117 107 32 45 34 31 13 10 44 51 59 8 46 62 71 5 110 60 79 18 7 6 25 11 3 33 101 41 102 56 24 17 28 105 9 38 19 40 > 35 1 -0.36 10 0.37 11 0.41 12 0.1 13 0.48 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.31 19 -0.15 2 -0.81 21 0.41 22 -0.15 23 -0.15 24 0.28 25 -0.15 26 -0.15 3 -0.84 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 48 0.4 49 0.4 5 -0.62 6 -0.9 7 0.27 8 0.27 9 0.37 > 5.2 > 10 1 1 acceptor 1 2 cation 1 3 cation 1 6 donor 3 4 5 13 cation 3 5 6 21 cation 6 12 14 15 16 17 19 rings 6 18 20 22 23 25 26 rings 6 2 3 7 8 9 10 rings 6 4 5 13 18 20 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 010A039000000001 > 105.8217 > 50.927 > 10 15 18113899394121819128 10319926 262 17895203220443510283 10554248 39 17131839750699202860 11089746 13 17917985088058989048 11497681 19 17773590715058130447 12403259 118 17968097568409978229 12403259 415 18410017649532321570 12633257 1 16153427276601222083 13402501 40 18410849950039257085 13668630 136 8790886297906643561 14856354 85 16660652877073667619 15081414 286 18272096036806079408 15183329 4 15985105201921133876 15238133 3 17675929798190717620 15348495 7 18187364384692203816 15799311 1 15140967231592036560 16110190 28 17894914061549417669 17844677 252 18113906008503226196 19377110 9 15068621587014005420 20281389 69 18409164411345051097 21033648 29 18339631343381175296 21279426 13 18341334414030870310 23198884 109 15985103016215316341 23522609 53 15430902937193171175 23559900 14 17845933039578013168 2838139 119 18271800190668147877 312425 54 16950558865879873435 4073 2 17894916243265813658 465052 167 12468627319265361224 4938544 92 15430301504918138597 504843 32 17631728391024618630 5104073 3 17967808319447796099 5364581 5 17896606274369080221 7495541 125 14851600029474141534 90127 26 18409730668381072715 9658208 31 18186811296406206962 9995097 60 18409731763671501902 > 504.29 18.65 2.32 1.45 1.75 0.35 -0.05 9.77 1.28 0.4 0.08 -0.83 -0.25 3.32 > 1097.219 > 274.3 > 2 5 10 $$$$