51865777 -OEChem-05221301453D 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 1.3627 0.7452 -2.4656 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 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 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 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 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 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 0.5947 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 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 14 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 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 46 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 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 > 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 $$$$