53316282 -OEChem-04242415043D 71 74 0 1 0 0 0 0 0999 V2000 -2.0300 3.8005 -0.7953 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7562 2.8259 -1.6887 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 3.7363 -2.9530 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8794 0.7179 0.8403 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9209 -0.9210 -0.5878 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4285 -1.2833 1.4894 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 -0.9693 -0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7483 -3.2361 -0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 -2.1184 -0.8574 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7885 -1.9433 1.5138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 -2.2546 0.7224 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 -1.7523 1.2752 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5639 -0.3092 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 -2.0782 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -2.2494 -1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 -2.0891 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 0.6809 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 -2.0545 -1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 -2.6278 -2.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 2.1051 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1379 -2.1918 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 -0.7444 -1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -1.6811 1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 -0.7285 -1.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 0.4550 -2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 -1.4000 1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 2.7730 2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 2.7551 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 0.4868 -1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 1.6703 -1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 1.6862 -1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6518 4.0911 2.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 4.0731 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 -0.1004 1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 -2.4389 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7449 4.7411 1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0381 -0.9158 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2783 0.1604 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 -2.1783 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1242 -0.8787 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 2.9856 -1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5578 -0.5998 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 -2.4267 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 -0.1424 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 -0.1317 2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 0.5516 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 0.5398 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 -2.9096 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 -2.1373 -2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 -1.7997 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2621 -2.8722 -2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6539 -3.5170 -2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -2.7566 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9366 -2.3632 2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 -0.7500 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2606 -1.6549 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 0.4597 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 2.2766 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 2.2445 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 0.4776 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 2.5994 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 4.6111 3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 4.5791 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 0.7201 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 -3.4585 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 5.7673 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3050 0.1150 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3197 -1.5629 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5697 -1.2068 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6434 1.1799 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2808 -2.9944 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 41 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 42 1 0 0 0 0 6 42 1 0 0 0 0 7 21 1 0 0 0 0 7 37 1 0 0 0 0 8 21 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 1 0 0 0 0 24 56 1 0 0 0 0 25 30 2 0 0 0 0 25 57 1 0 0 0 0 26 34 2 0 0 0 0 26 35 1 0 0 0 0 27 32 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 41 1 0 0 0 0 32 36 2 0 0 0 0 32 62 1 0 0 0 0 33 36 1 0 0 0 0 33 63 1 0 0 0 0 34 38 1 0 0 0 0 34 64 1 0 0 0 0 35 39 2 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 40 2 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 40 42 1 0 0 0 0 M END > 53316282 > 1.4 > 17 51 151 43 137 89 128 164 30 159 46 146 130 155 9 117 127 156 77 44 19 54 143 55 85 20 61 144 15 158 35 157 14 132 162 114 98 87 150 70 47 116 2 49 123 37 36 131 141 34 68 80 69 160 32 16 90 81 62 18 111 4 121 97 161 149 135 145 113 115 74 79 64 71 103 6 95 148 22 67 48 107 59 165 76 29 66 147 28 84 10 140 25 40 13 125 94 104 42 88 5 60 58 11 45 52 122 133 100 3 138 72 102 109 26 119 112 8 50 24 21 126 106 96 1 73 99 27 56 78 134 105 33 83 124 75 31 129 65 23 57 82 12 53 153 118 142 38 101 41 39 63 152 163 7 91 154 110 93 120 86 92 166 139 136 108 > 55 1 -0.34 10 -0.7 11 -0.82 12 0.38 14 -0.12 15 -0.04 16 0.55 17 0.14 18 0.51 19 0.14 2 -0.34 20 -0.14 21 0.71 22 -0.14 23 0.51 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 38 -0.15 39 -0.15 4 -0.34 40 -0.14 41 1.16 42 1.16 5 -0.34 53 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.43 70 0.15 71 0.15 8 -0.57 9 -0.52 > 12.4 > 7 1 11 donor 1 8 acceptor 4 9 10 11 16 cation 6 20 27 28 32 33 36 rings 6 22 24 25 29 30 31 rings 6 26 34 35 38 39 40 rings 6 9 10 12 14 15 16 rings > 42 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8ABA00000011 > 107.5123 > 35.522 > 11445158 3 17918000490070552686 11479125 193 18058147588048029825 12107698 1 18130231471068560546 12156800 1 16661465352111213221 12788726 201 17532959146112038455 13636023 51 18340771554018717579 14020679 6 17907581324697023713 14068700 675 17749401351524215991 14705955 166 18113607967684927864 15131766 46 17700683223415135216 15629462 23 17479736014258774190 15840311 113 18412269454769654859 15849732 13 17132121221629209938 22121540 332 18261104188708002156 3493558 16 18201731656441783009 469060 322 17396955321206164682 5081480 168 17989209235973339220 5171179 24 18408597046070160965 6086070 43 18193828258811828499 > 794.02 14.33 5.41 2.78 12.16 6.19 1.2 -2.44 -4.67 -7.49 -0.3 1.15 1.2 5.08 > 1713.785 > 436.8 > 2 5 10 $$$$