60385947 -OEChem-05032416173D 53 54 0 0 0 0 0 0 0999 V2000 0.3326 1.5448 -2.4899 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 1.2960 -0.1856 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 0.1185 2.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 -1.2325 0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6106 -1.6226 0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 0.7539 1.7149 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 1.5240 0.0584 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5262 -1.6521 1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9701 -0.3183 2.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9952 -1.8011 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7544 -2.6552 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 -1.7121 -1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -2.4853 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3869 1.4833 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3408 2.5558 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2018 2.0968 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 1.1945 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 0.5694 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 2.1940 -1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 0.6435 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 -0.1084 -1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 0.0394 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -0.6385 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9401 -0.7123 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 0.8295 3.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3267 -1.9050 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5091 -1.7980 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1245 -2.4699 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8808 -0.3514 3.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 -0.0846 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4048 -2.7624 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6394 -1.0209 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 -3.6664 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 -2.5690 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2968 0.9657 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5880 -0.8356 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7357 -2.6088 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1660 -1.6167 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -1.4372 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -2.9032 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 -3.0305 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 2.9141 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8422 3.4143 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 2.6002 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 1.1850 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -0.2261 -2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 -1.2265 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 1.8878 2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 0.3473 3.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 0.7906 4.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2771 -2.3163 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 -1.2119 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7206 -2.7524 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 35 1 0 0 0 0 7 16 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 60385947 > 1.2 > 61 48 64 1 42 49 12 41 101 51 70 20 74 106 98 34 8 53 32 57 46 24 16 87 91 30 44 85 56 81 84 108 43 55 10 102 65 52 67 29 19 82 5 73 90 71 25 97 69 79 95 35 45 77 107 96 15 80 78 38 36 40 72 31 59 13 86 100 27 50 109 110 103 11 37 22 7 89 104 2 47 63 26 14 111 105 28 21 92 68 76 99 18 112 62 94 58 60 93 4 88 33 75 9 39 17 6 66 83 54 3 23 > 29 1 -0.08 10 0.27 11 0.27 14 0.57 15 0.24 16 0.05 17 0.33 18 0.05 19 -0.11 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.28 26 0.28 3 -0.36 35 0.37 4 -0.36 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.81 6 -0.73 7 -0.57 8 0.27 9 0.3 > 11 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 16 17 19 rings 6 18 20 21 22 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03996A9B0000003D > 67.5041 > 40.601 > 10291535 26 9511164249206964556 11045977 3 17989202612363992936 11135609 201 15050301623441586210 11370993 144 17345769489967898265 11552529 35 18411700954663815464 12166972 35 18116432734038494199 12293681 4 17559681642348272536 12553582 1 17603589633658887656 12633257 1 17845953878142382417 13583140 156 17275102786718732380 13782708 43 18201159854576659950 13828863 39 16198739357747186736 13947920 75 18113338609517515938 14848178 5 18337950203187537431 14950920 106 17275387598848128626 15163728 17 9007062365612581272 15537594 2 16733562515282107832 17809404 112 17461990261552915897 20775530 9 17543076031798803903 208703 8 17822307802323538266 23559900 14 18412827992953535580 23598288 3 16734661962690992356 3027735 51 18335126563096811871 328310 18 11963396236416570534 339767 52 17894623777414752322 3459 110 17203325641107421384 484985 159 18410004412933986295 508706 21 18336837398414876111 5104073 3 15911892000431440566 602551 16 18410858742037109374 7495541 125 18342179939084793540 7970288 3 17896339054172600019 > 506.37 12.79 2.91 2.46 7.54 0.09 -1.08 8.62 -0.96 -2.99 0.96 0.94 -0.43 0.17 > 1031.446 > 297.7 > 2 5 10 $$$$