46907699 -OEChem-04192414483D 46 49 0 0 0 0 0 0 0999 V2000 -0.5423 0.5200 -1.0604 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7253 -1.7929 1.7687 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 -1.9892 0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0344 0.2944 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 1.1073 -0.8042 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 1.9555 0.8103 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9634 -2.3916 -0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4395 -0.5359 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0685 0.6628 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 -1.0893 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 1.7300 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 0.0227 -1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0459 -1.6187 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 1.2637 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 1.1702 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 1.9004 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9154 0.9119 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 -0.6596 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 -0.3991 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6671 0.4092 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 -2.0862 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 1.9712 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 -2.3022 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 -0.7753 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 1.7208 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1776 -0.1997 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 1.1022 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4378 0.3410 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 -1.5613 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 -1.8723 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9674 2.1538 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0255 2.5603 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 -0.3980 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1479 0.4253 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2008 -2.2338 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4367 -3.1597 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1597 2.4195 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 -1.2359 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6907 -2.9059 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3654 -2.1075 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 3.0001 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1593 -3.3582 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 -1.7352 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5586 -0.5239 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 -0.8560 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 2.5574 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 38 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 46907699 > 0.8 > 3 109 65 54 74 57 1 52 30 23 88 98 45 27 79 56 29 90 103 95 31 39 87 22 76 70 75 108 41 72 24 19 38 100 86 91 18 48 60 104 110 68 9 93 67 81 40 20 84 59 55 10 101 62 97 25 105 26 17 80 94 85 35 92 69 83 106 49 5 61 34 96 63 89 73 44 82 47 2 71 43 99 42 46 53 58 64 107 4 12 111 13 7 50 6 14 102 77 11 51 33 78 66 16 36 37 8 21 32 15 28 > 28 1 -0.08 11 0.37 12 0.37 13 0.57 14 0.46 15 -0.01 16 0.08 17 0.05 18 0.08 19 -0.15 2 -0.57 20 0.08 22 -0.15 23 0.28 24 0.28 25 -0.15 3 -0.36 35 0.37 36 0.37 37 0.15 38 0.15 4 -0.36 41 0.15 46 0.15 5 -0.82 6 -0.57 7 -0.8 8 0.06 > 5.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 14 cation 5 1 6 14 15 16 rings 6 17 18 19 20 22 25 rings 6 5 8 9 10 11 12 rings 7 3 4 18 20 21 23 24 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CBC13300000003 > 79.5936 > 45.685 > 10554248 39 11242240866869296704 10740516 88 17606695879680752595 10763959 59 10519981582683056234 11089746 13 11458430128761668236 11578080 2 16915077763813675410 117089 54 17753623635395452763 11963148 33 18336259034367674266 11991303 11 14273748368690924049 12166972 35 18186242840151543076 12236239 1 18272649013761043136 12616971 3 17703503380498607452 12633257 1 15841546405542030185 12760667 363 18342736326069515919 13073987 5 18343864432856851937 13103583 49 17275107279813504863 13167823 11 18411978040104763325 13533116 47 18342457071501447328 13668630 136 18187081749921186242 13673619 4 18260267473613431405 13685833 64 18411418414503332862 13782708 43 17895189983211898850 13911987 19 12901545737377281001 13955234 65 18057315292147772376 14123256 34 18341898455138320910 14211702 104 18341902857105311158 14251764 30 18410855499294563929 14341114 176 18201438043607359686 14461889 52 18336541724887708344 14528608 73 11097862882471081828 14556957 393 14418136171447946511 15238133 3 12463564123653068490 15352257 5 18334860523715572419 15510800 12 17677903512401188611 15537594 2 18060134374982141558 17492 89 18199188391351441654 17627616 140 17386274420874285379 17780758 139 17846499206372365969 17844677 252 18410858758864284933 18335252 98 18335985371729850344 18643901 69 17749108899059346351 19377110 9 17775850120883811128 19958102 18 17312822688593201179 200 152 18342172246207685104 20028762 73 18342176639986070342 20281389 69 10519987067081434237 20398071 356 18341336595748110886 20567600 247 18410290319768014435 20621476 21 17750243650646042083 21033650 10 16298942048696263397 21130935 74 18342174424077734562 21150785 3 17095249129187421622 21197605 99 18341614858326985806 21267235 1 18272091570303264028 21623969 137 18272374165454601422 22393880 68 17968084283707119628 22950370 63 18342739641499736977 23424784 1240 18130515119795010886 23522609 53 18124346940782898449 23559900 14 18340194237389550376 25122255 55 18187091671464536243 3004659 81 18334290946917503664 314194 84 18201151139565302325 33382 64 18412265055573240753 3383291 50 18409443700237072050 34797466 226 17023186084414411325 4073 2 18187087251710943697 439807 62 18408885148756461227 44880568 143 17095517400897017269 46194498 28 17821725070420834004 465052 167 18272371962668719436 474113 269 18058440063269351191 5104073 3 17988641882766343384 54039377 194 18342462521778185494 5718773 13 18115864114886575626 59682541 35 18271231782586416210 636775 8 18341623581837899238 6431902 208 18411417311039850015 6608658 132 14056990608142872911 7495541 125 17703781527403112920 8863177 126 18338799030369619931 999808 66 18261119590872383731 > 485.79 19.05 2.57 1.1 1.05 0.66 -0.04 13.9 2.43 -0.03 0.29 1.25 0.15 0.74 > 1039.267 > 269.9 > 2 5 10 $$$$