51865777 -OEChem-03282420003D 64 66 0 1 0 0 0 0 0999 V2000 -3.0649 -3.1478 -1.0006 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 -3.2704 -0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7099 2.9103 0.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3024 2.5364 -0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 0.5141 -0.1855 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2449 -1.9707 1.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 -1.8234 0.7113 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 0.1316 0.6875 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6901 1.8579 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 0.4291 -1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -1.3969 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7141 0.7345 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 1.8484 1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 0.7452 -2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 2.0092 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5385 0.0156 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -2.8724 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2910 2.5648 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7392 0.5712 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1155 1.8458 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -3.3201 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 -3.0357 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 -3.8860 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7373 -1.7726 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 -0.6585 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 0.6050 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9555 -0.8460 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 1.6812 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8420 0.2301 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4274 1.4936 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 3.0170 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6132 2.2596 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4994 -0.1666 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 0.4614 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 2.6413 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 2.0155 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 1.1555 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9242 -0.5908 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 -1.6993 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 -1.8750 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 2.6740 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 2.0274 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 0.9233 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 0.4534 -3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 1.8157 -2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 0.1974 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9455 -1.7210 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4651 2.5789 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 -0.9696 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5850 3.5565 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3798 0.0136 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0501 2.2786 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -2.8520 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -4.3986 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -4.8729 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 0.7032 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 -1.8074 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8382 0.0101 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 2.4083 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 2.7996 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 4.0604 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1730 3.2003 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1450 1.5537 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5930 1.9338 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 47 1 0 0 0 0 7 22 1 0 0 0 0 7 24 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 16 19 2 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M CHG 1 5 1 M END > 51865777 > 1.4 > 19 56 37 2 33 30 1 108 83 123 109 70 60 5 45 93 94 103 126 35 8 106 3 15 75 121 31 64 76 127 91 87 122 80 101 12 63 17 79 133 20 26 51 120 71 53 68 114 125 54 59 119 81 32 107 65 40 9 98 99 55 129 49 131 117 57 92 14 132 38 135 43 74 24 77 44 97 10 116 104 48 16 110 82 89 115 134 4 113 73 25 61 69 11 130 34 128 86 47 85 72 67 7 41 28 90 66 27 96 13 137 6 23 105 112 18 46 22 124 95 62 118 42 50 84 21 39 52 111 29 78 36 58 88 102 100 136 > 41 1 -0.08 10 0.5 11 0.3 12 -0.14 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.24 22 0.05 23 -0.11 24 0.33 25 0.05 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 0.08 31 0.28 32 0.28 33 0.45 4 -0.36 47 0.37 48 0.15 49 0.15 5 -0.96 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.73 7 -0.57 8 0.65 9 0.5 > 12 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 5 1 7 22 23 24 rings 6 12 15 16 18 19 20 rings 6 25 26 27 28 29 30 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 031768B100000013 > 100.8894 > 50.753 > 10439779 11 18337381747106998984 10864689 126 18341891888096759408 11273773 38 18407759235580010684 11513181 2 18130505215363069175 12124843 1 18202280311968719349 12788726 201 17703229512236097489 13944108 23 18267300937294609688 13947947 74 18272368659771109177 14294032 229 18342178921019873683 14394314 77 18410015408361915385 14395042 24 17750525164657708083 144659 178 18192153913462759556 14765038 42 18058469658912847001 14840074 17 17530965800054795268 14931854 50 18343861100304718669 15001296 14 18265331699442596147 15198563 99 17839172266638245927 15297060 5 18272937111730065291 15351339 4 18412254017997823083 15629462 23 16915685609202653648 15980000 95 17615685134203511874 16112460 7 18260825986759972074 16993438 75 18115878570902625155 18608769 82 18265058114374341923 20511986 3 18187353333519759280 21033648 144 18114175290811777375 21279426 13 18342185492424694870 21298829 104 18333730204582729565 22393880 68 18271803587955500754 23559900 14 18201429337656851857 245318 6 18115039523735160311 3493558 16 17686344570156892692 5265222 85 18192719053653894044 5283173 99 18269279126902089904 54583773 228 18336537258839112717 5776283 40 18340206422364906336 6328613 192 18042689597380911484 7288768 16 17894911845325232907 > 629.84 17.56 4.77 1.37 2.5 3.05 0.38 -16.51 4.42 -3.8 -0.9 0.82 -0.11 -0.66 > 1310.247 > 362 > 2 5 10 $$$$