22692656 -OEChem-03282415453D 51 54 0 0 0 0 0 0 0999 V2000 2.5587 4.8497 0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3624 -3.0455 -0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8031 -1.7419 -0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 -0.3395 0.6199 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 0.6682 0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 2.6130 0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 2.4779 -0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -0.1402 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 -0.7355 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1098 0.9548 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 0.3403 1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7594 -1.3493 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 1.2673 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0769 -0.7813 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 0.4636 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 1.1353 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 -0.9408 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9598 -0.2325 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 -0.8032 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 0.3646 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -1.6860 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 3.1437 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 -1.0324 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1803 0.2940 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6350 -0.2766 -1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5179 0.2720 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 -3.6340 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4993 -2.1057 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 -1.0727 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 0.1832 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 -0.8773 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -1.6896 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 1.0078 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5608 1.9309 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 -0.0279 2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 1.2482 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4902 -2.2296 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 -1.7385 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -1.4097 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7083 -0.2066 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 -1.2428 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6671 0.8594 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8676 0.7215 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8999 -0.2974 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4685 0.6812 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -3.4029 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 -3.3689 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -4.7200 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -1.2121 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 -2.7379 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3910 -2.6713 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 22 1 0 0 0 0 7 16 1 0 0 0 0 7 22 2 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 25 2 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 22692656 > 0.8 > 1 10 26 17 16 20 31 23 14 25 27 6 9 22 11 12 24 4 37 5 34 18 2 13 3 29 30 8 33 35 36 32 15 28 7 21 19 > 34 1 -0.18 10 0.37 11 0.37 12 0.41 13 0.41 14 -0.14 16 0.31 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.8 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.28 3 -0.36 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.27 9 0.27 > 6.2 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 3 5 6 13 cation 3 6 7 22 cation 6 14 18 19 24 25 26 rings 6 15 16 17 20 21 23 rings 6 4 5 8 9 10 11 rings 6 6 7 13 15 16 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 015A433000000001 > 112.8085 > 45.852 > 10411042 1 18338799984548321462 10595046 47 18200313372499253645 10670039 82 16226040047224070767 10835480 77 18336825420035696521 11135609 127 18198897188195294817 11297750 10 18115012027613786548 11796584 16 17560805467865136303 12107183 9 18055084151300302049 12202916 173 18334853888593110850 12236239 1 17632859741497477687 12596602 18 16845567634404937419 12838862 33 18339912788857402394 13533116 47 18343866632132977241 13544592 145 18040719194712129907 1361 2 18341896255662027543 14068700 675 18130788923906798648 14117953 113 18342460301011315070 14910700 183 18339346536280366258 15021287 119 18342182137759909185 15119646 104 18342740676201843931 15183329 4 18410008815533582539 15250474 111 18059848515567131927 15328829 1 17774737350971665139 15361156 5 18041850618057847543 15439362 3 18193840581706509796 15927050 60 17909271626698358268 17844677 252 18411984650729604901 17857418 61 18060701680633871587 19427546 62 18121780801139493660 20028762 73 18131070416343739406 20511986 3 17703780462103068885 21033648 29 17386282207881600145 21133410 58 18339354172563978407 2132832 1 18202008702568830481 221357 26 18334011670499974476 2303208 19 17676214602225940787 23559900 14 18336827601688971329 23569914 152 17326293691099619743 255183 451 17913781513911041670 29717793 49 18060144245043925141 3004659 81 18260266339135416818 3882209 13 17323208447775586931 4015057 19 18339642347567117153 4073 2 18043535116994888867 46194498 28 17749110002196022716 463206 1 18340486758958920758 495365 180 18268145555429757024 59682541 52 18410562982289433511 59755656 215 17894625938126271299 6695519 79 17334235900855701216 9658208 31 16878227575330693337 > 546.43 17.7 3.81 1.12 26.24 3.11 -0.11 -6.07 2.39 -8.41 0.1 1.55 -0.15 0.03 > 1173.593 > 303.7 > 2 5 10 $$$$