7316334 -OEChem-04192406533D 44 47 0 0 0 0 0 0 0999 V2000 4.1809 1.7479 -0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9207 0.5241 2.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 -0.6270 -1.4808 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 1.0706 0.8092 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1684 -0.0475 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 1.3354 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 -0.8630 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 1.8849 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1824 -0.2619 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 -2.0120 -1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 -2.2316 -1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 2.1924 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 -2.2533 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5533 -1.4919 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2681 3.2619 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 -1.0424 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2564 3.5657 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -3.0261 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 4.0987 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2112 -2.4219 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 -0.2029 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 -2.1151 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7701 0.4807 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7137 -1.4318 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 -0.1339 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 -2.5690 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 -2.4373 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 -0.0479 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 -3.3052 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9619 -1.9159 -2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 1.4872 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6269 1.8364 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 -2.8651 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0669 3.6885 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9837 -0.5818 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 4.2204 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2557 -4.0953 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 5.1675 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0066 -3.0251 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6935 0.2777 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 -3.1247 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 -1.9220 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 2.0675 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 -0.0550 2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 43 1 0 0 0 0 2 25 1 0 0 0 0 2 44 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 28 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 2 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 M CHG 1 4 1 M END > 7316334 > 0.8 > 1 7 11 9 10 12 5 3 2 4 6 8 > 38 1 -0.53 10 0.37 11 0.14 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 28 0.4 3 -0.87 31 0.46 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 -0.18 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 0.1 8 0.36 9 0.36 > 4 > 10 1 1 donor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 1 4 donor 6 14 21 22 23 24 25 rings 6 4 5 6 7 8 9 rings 6 6 8 12 15 17 19 rings 6 7 9 13 16 18 20 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 36 > 006FA36E00000001 > 110.1242 > 50.81 > 10319926 262 18267579109974499274 10369192 42 16987431118000238720 10670039 82 18339935883012760652 1100329 8 17474111376532088068 11595378 159 18187656773091116534 12035758 1 18336836308326321033 12422481 6 18124060973960720393 12553582 1 18338808921578978591 12633257 1 18122911919278126728 12788726 201 18261127269571898953 13004483 165 18408037399500796691 13083527 12 18124880311865589039 13140716 1 18337682901439386295 14081887 123 18410859823978724763 14178342 30 18263078830066334102 14223421 5 18340774732400004782 14341114 328 18261957452744210626 14725015 67 17329983599870969712 14787075 74 17825676813573042014 14950920 106 17897699060562868218 150020 26 17986387781488776010 15475509 35 17027151018371737339 15840311 113 17200540433386121513 16120349 306 17334773570553042025 17974551 9 17610902288048576114 17980427 23 17917435376038812391 1813 80 17603876645159503837 19309040 13 14331152926169043026 19315092 285 16589403441430297418 21344244 78 18056501649638089147 21421861 104 18047498856692459593 23366157 5 17683818974888535893 23559900 14 18196670504885867175 3187 122 18409721880962524193 3886686 26 17468462734018407706 392239 28 18261673800224245634 474144 1 17898862510852139468 49207404 50 18130227043178635558 508706 21 18124597483630931670 6004065 56 18271801342452300973 6823239 73 18128276531415999606 7097593 13 17754169782919223170 84936 182 16393533858714733461 90316 7 18336553737499628415 9777508 108 17979367352299825801 9925002 15 17197684218791903247 9981440 41 17698124436724631322 > 492.79 8.5 4.52 1.46 5.88 3.59 0.13 -3.19 4.78 -3.63 -0.39 1.13 -0.46 0.47 > 1102.971 > 260.1 > 2 5 10 $$$$