13977705
-OEChem-12282221263D
26 27 0 0 0 0 0 0 0999 V2000
0.9829 -1.4894 -0.2045 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 0.0849 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3230 -0.1961 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5338 0.3416 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9306 0.5752 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 0.8575 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3246 -0.7643 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3281 -1.7415 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0125 0.5935 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9050 1.5862 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6771 -1.0684 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2464 1.2725 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 -0.0518 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2165 -0.7715 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8811 0.9411 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1048 1.2062 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4246 -0.5184 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7584 1.8791 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 -2.7923 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4807 -0.2687 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1583 1.4696 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5309 0.7738 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6271 2.6272 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9949 -2.0969 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9910 2.0631 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6758 -0.2931 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 6 2 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
13977705
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
4
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 -0.15
18 0.15
19 0.15
2 0.14
23 0.15
24 0.15
25 0.15
26 0.15
3 0.17
6 -0.15
8 0.16
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
6 1 3 5 6 7 8 rings
6 5 7 10 11 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
00D5486900000001
> <PUBCHEM_MMFF94_ENERGY>
29.462
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340487751095924316
11132069 177 18409170999787901469
11401426 45 18410006650500605495
11543360 7 15769764762883799597
12119455 92 17346596374726366678
12251169 10 18259983795028275972
12346645 44 18341613676730119418
13024252 1 13117995604831643157
13214271 11 18413386553301992421
13380535 76 18409168796554334391
13897977 58 18262522606200497012
14325111 11 18410577249353008948
14614273 12 18187360979020346069
14897335 6 18410571743363294991
15219456 202 18201725011741987174
15536298 74 18340770325969508046
15775835 57 18411419488181749618
16945 1 18335996323759142695
17846911 113 18412261735552990824
18186145 218 17916880031818175564
193761 8 17617666896051773495
200 152 18272358794372771471
20510252 161 18343305842321239712
20645464 45 18202567293082329692
20645477 56 18272086136969362712
20645477 70 16916797240964018190
20871999 31 10519990356783874563
22485316 2 7925913673469212664
23402539 116 18339070588345861647
23402655 69 18268418050537037741
23463225 33 18187083931964870222
23559900 14 18343028753365728062
2748010 2 18192442870113588263
42 15 18186516584392296842
43471831 8 18260546688762585570
474 4 16735246065796404508
5104073 3 18265060132955450915
53812653 166 18343018882739714240
6333449 129 18341891904896170565
69090 78 18060697312056175862
7364860 26 18126003763229752494
90316 7 17676479515197484452
> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
7.29
1.56
0.73
6.9
0.22
-0.01
-1.99
-1.57
-0.87
0.02
0.26
-0.03
0.22
> <PUBCHEM_SHAPE_SELFOVERLAP>
560.247
> <PUBCHEM_SHAPE_VOLUME>
146.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$