5942970 -OEChem-05042421023D 46 50 0 1 0 0 0 0 0999 V2000 5.8803 -3.0454 -1.4146 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8137 -1.1032 -0.3738 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 1.8163 0.4002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 1.7923 -0.4255 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 2.6010 0.1381 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 3.4378 -1.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 0.0309 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 0.5362 1.0610 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5731 -1.1823 1.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7868 -1.8277 1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 0.6606 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 -0.7689 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5355 0.1939 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 -0.4278 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 2.2977 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4877 0.5716 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 -0.4831 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 -1.2527 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 3.5591 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8884 0.1310 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 -1.3683 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 -2.1382 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0278 -2.1960 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 -0.9942 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8185 0.8462 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5921 -1.4126 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1489 0.4278 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5358 -0.7018 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 0.6800 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 -0.8680 2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 -1.9461 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7398 -2.4321 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -2.5128 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 -1.2875 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 -0.2066 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 2.5984 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 1.2537 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9366 0.1565 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 -1.2228 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 4.3431 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5033 -1.4134 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 -2.7794 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5363 -1.5571 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 1.7282 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8937 -2.2919 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8840 0.9811 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 28 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 11 1 0 0 0 0 4 15 2 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 15 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 M END > 5942970 > 0.8 > 1 2 > 38 1 -0.19 11 0.17 12 0.14 13 -0.14 14 -0.14 15 0.71 16 -0.18 17 -0.15 18 -0.15 19 0.44 2 -0.19 20 0.03 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 3 -0.42 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.06 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.45 6 -0.66 7 -0.28 8 0.65 9 0.14 > 3 > 7 1 5 donor 4 3 4 6 15 cation 5 3 5 6 15 19 rings 6 14 17 18 21 22 23 rings 6 20 24 25 26 27 28 rings 6 3 4 7 8 11 15 rings 6 7 9 10 11 12 13 rings > 28 > 0 > 1 > 1 > 0 > 0 > 1 > 4 > 005AAEBA00000001 > 92.5983 > 35.693 > 10366900 7 17167860838373293585 10670039 82 16298382405719538351 10693767 8 18338508651583462938 10930396 42 18192124098606380474 11578080 2 17097227240652462894 117089 54 18127127696606745743 11763715 3 17202784626274778448 11796584 16 16845573140858608879 11961588 58 16371017325161423510 12107183 9 18127984001368191753 12107698 1 18410571765128372845 12166972 35 18202847638651427384 12236239 1 18340764936449994929 12403259 415 17240468231285415781 13009979 54 18060144193462503153 13149001 5 17967827080044104250 13533116 47 18201718483096356657 13540713 4 17678754550583164241 1361 2 18412544310453253590 14068700 675 18130510726132468376 14347329 18 15574982924091426597 14739800 52 11674876723208826039 14863182 85 16415487034445132350 15250474 111 17844514703632466239 15475509 8 18265905652564367361 17844677 252 18334574638482720837 1813 80 18338516344343857612 19784866 240 17632300042560194203 20028762 73 18411975867183965171 20612939 158 18334292106680213705 20645477 70 18408881871184834892 20775438 99 18192419986280571430 21285901 2 18267306439611640974 21641784 216 16878507804381915636 21781051 124 16805616888658728851 221357 26 18260263036432238189 22393880 68 18114449077522636925 23559900 14 18334575793227277232 23569943 247 18051133592641857867 239999 70 18261948634896452299 2838139 119 13190354473498505558 29717793 49 18340759412858184949 3004659 81 18272365373772415547 335352 9 18041275582341099288 338550 245 18131344254382872439 340366 18 18413105091057709759 376196 1 17538278836491123544 3886686 26 14400164512094515038 404807 14 17196593108088983775 4340502 62 17060041680165747562 46194498 28 18335415789835195548 53794403 172 17750520765497880037 5718773 13 18127410043450994630 57527452 28 17346883330271777638 633830 44 18261103102450242265 6669772 16 17968649536216569314 70251023 43 18411982429540039713 9658208 31 16877944996605500747 9709674 26 18189055472145747035 > 541.76 15.1 3.17 1.41 19.64 2.44 -0.27 -8.85 4.92 -5.34 1.27 -0.35 -0.71 0.45 > 1213.01 > 288.2 > 2 5 10 $$$$