25778087 -OEChem-04262407583D 58 62 0 1 0 0 0 0 0999 V2000 -2.1270 3.8102 -2.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 5.5561 0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -0.0306 0.7578 N 0 3 1 0 0 0 0 0 0 0 0 0 -2.2940 -1.2367 1.3928 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 -0.7267 2.9247 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7667 -1.7847 2.5209 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 -1.4698 3.4544 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 0.1377 0.5901 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5580 -1.4703 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 0.5769 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 -1.5195 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 0.2806 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -0.7438 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 1.5885 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -0.5945 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 1.0015 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3048 -1.0045 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 2.0447 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 2.4647 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6468 0.7255 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 -0.2752 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 -1.3715 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 3.3769 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0141 3.7969 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 4.2530 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4116 -2.4115 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 -2.0563 -2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 -3.7278 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 2.8511 -3.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 -3.0176 -2.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -4.6892 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -4.3341 -2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 0.4804 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -0.3670 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 -2.0070 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 -1.9198 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 1.6604 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 0.1832 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 -1.1093 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3438 -2.5689 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 1.7836 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -1.7793 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 1.3230 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 2.1280 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3115 1.2914 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 -0.4874 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0361 -0.3843 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0447 -1.6402 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 4.4689 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -1.0354 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 -4.0252 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 6.0105 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 2.4803 -3.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 2.0405 -2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 3.3672 -4.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 -2.7412 -3.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 -5.7147 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -5.0827 -3.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 29 1 0 0 0 0 2 25 1 0 0 0 0 2 52 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 33 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 15 2 0 0 0 0 6 7 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 28 31 2 0 0 0 0 28 51 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M CHG 1 3 1 M END > 25778087 > 1 > 1 116 63 80 124 47 107 92 122 102 85 62 52 75 114 123 71 81 103 45 64 39 118 33 117 49 82 109 25 108 22 72 9 111 104 112 51 28 67 69 27 96 65 35 93 21 54 97 120 8 86 110 55 68 40 43 84 83 87 76 29 50 101 31 17 66 6 91 94 74 106 78 16 125 119 58 88 105 20 46 121 79 34 37 19 5 4 89 113 13 36 70 59 61 12 41 77 60 98 53 26 24 42 23 15 48 10 95 56 32 30 14 3 115 38 7 90 44 99 73 100 2 11 57 18 > 45 1 -0.36 10 0.65 11 0.14 12 -0.14 13 -0.14 14 -0.14 15 0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.4 23 0.08 24 -0.15 25 0.08 26 -0.14 27 -0.15 28 -0.15 29 0.28 3 -0.96 30 -0.15 31 -0.15 32 -0.15 33 0.45 4 0.31 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.45 56 0.15 57 0.15 58 0.15 6 -0.42 8 0.83 9 0.5 > 6.8 > 10 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 3 4 5 15 cation 5 4 5 6 7 15 rings 6 12 13 16 17 20 21 rings 6 14 18 19 23 24 25 rings 6 26 27 28 30 31 32 rings 6 3 9 10 11 12 13 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 018957A700000001 > 88.4765 > 50.77 > 11045515 52 18192426592023856606 11315621 246 18057906795443924758 11477941 20 18266474272829902164 11578080 2 17844509188451275033 11607047 403 18123206606307482187 11763715 3 18122923168420110540 12160290 23 18188756284582061184 12788726 201 18336811022846326091 133893 2 17328309554672589705 13911987 19 17462021061211833438 14040221 178 15722765945619155181 14251757 5 18339909476699087590 14674994 50 17202753929805975399 14863182 85 16398803964397305077 15439362 3 17260748443839047220 15484559 13 17322099031962892492 17980427 26 16895994781207914281 20600515 1 17916035735657993831 21304303 282 17460842208004566144 21716022 299 17121703623411855167 22907989 373 18339633447767359588 26353 1 18120076536314160957 3380486 145 18195529413679581417 340366 18 18127414673403971351 376196 1 17758675542835918400 4409770 3 18341603781172981454 5080951 261 18340194229236959408 5081480 168 17907271593261965687 6287921 2 17038652038456714031 9981440 41 18055350228444495272 > 621.9 8.02 6.78 2.96 18.55 5.11 0.28 -4.55 -2.13 -8.98 -3.67 -2.89 -0.7 -0.54 > 1356.566 > 336.6 > 2 5 10 $$$$