6212931 -OEChem-04252404103D 41 44 0 0 0 0 0 0 0999 V2000 3.9300 1.8109 -0.0038 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7274 0.3036 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9450 -0.0099 0.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -0.7508 -0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7325 -0.9602 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5617 1.3077 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1641 -1.0076 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0027 1.1395 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 -0.1326 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7343 0.9226 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -1.3151 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 -0.3796 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 0.8002 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 -1.4373 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.5072 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 0.5309 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 0.3866 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 0.8449 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9968 -0.5057 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7017 1.2528 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0181 -1.4803 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6928 0.2681 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3577 -1.0813 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 -1.9716 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7287 -0.6253 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5513 1.8503 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0161 1.8982 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7824 -1.6230 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2095 -1.4487 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0471 0.7115 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5013 2.1134 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 1.8499 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 -2.1483 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 1.6407 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 -2.3632 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -1.5244 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 1.5489 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 2.3046 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 -2.5373 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7390 0.5624 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 -1.8332 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 17 2 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 6212931 > 0.8 > 1 4 5 3 2 > 33 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 -0.15 14 -0.15 15 -0.18 16 -0.11 17 0.33 18 0.04 19 0.23 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.84 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 0.37 6 0.37 7 0.28 8 0.28 9 0.1 > 4.2 > 7 1 2 acceptor 1 3 cation 1 4 acceptor 5 1 4 17 18 19 rings 6 18 19 20 21 22 23 rings 6 2 3 5 6 7 8 rings 6 9 10 11 12 13 14 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005ECD4300000001 > 72.8215 > 35.595 > 10050765 1 18050849918582601829 10066227 49 17417820483100665646 100830 39 18340206272347213417 10299344 5 18413952784388927070 10319688 140 17314498241688735818 10835480 77 18263925604612784352 11315181 36 18343866624349871865 11524674 6 16486971821564195351 11719270 70 17632579331979099478 12091667 2 18202565090660951039 12166972 35 18410293631199005072 12236239 1 18272369775928959126 12516196 113 18060136548847750072 13533116 47 17313374587838142330 13685833 64 18334013883019756156 13885169 127 18342458119193788737 13914758 101 18272092668960499057 13968360 50 16702307823383328774 14170010 4 18335420188768085380 14251764 18 18411419518193701492 14251764 46 18410573989446431427 14933364 13 18410293609749938124 15183329 4 18335419053978529458 15419008 47 16805314505106287213 15716309 27 18272087201593712199 15849732 13 17167581596304868655 16120349 18 18336543919721958812 20281389 69 18260828198098793932 21130935 74 18342458131952551458 21150785 3 15195286430224519809 21267235 1 18333735714645792932 21315763 28 18412825802546049133 221357 26 18408319987053443340 22224240 67 13984663672062497128 23035841 295 18113617884753390179 232437 2 18410011019263391894 23521765 1 18341894095129018390 23536379 177 18272933821394485587 23559900 14 18336541737044784880 23622692 88 16370728144960850727 3004659 81 18333729126614457856 335352 9 18407761455924654486 33684 2 18408602556550176955 3545911 37 18187081758764113950 397830 11 15720537510106013129 4073 2 18041001808156172978 4325135 7 18343863320950250727 4339292 15 16199573802286022847 5758199 1 18260268534227624275 59755656 215 17894629232345374354 59755656 520 18260543446552841655 67123 10 18413107281443076831 8209 1 18410855464428403860 > 461.35 25 1.56 0.7 1.5 0.08 0 0.38 -0.11 -0.47 -0.07 0.38 0 -0.37 > 993.966 > 254.9 > 2 5 10 $$$$