14379831
 OpenBabel05082101323D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -1.5636   -1.3837   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    0.5761    0.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2905    0.9484    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -0.2516   -0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6101   -0.9254    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663    0.9201   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -0.5407   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.4105   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    0.1987    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -1.2007    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276    1.2484    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.0715    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    1.0524    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    1.8920   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -0.1258   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -1.1561    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320   -1.4731    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906    0.6104   -0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751    2.0004   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    0.4257   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -1.5852   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    1.4519   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780   -1.6823   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   -1.8052    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -1.2174    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    1.1131    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    2.2693    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  6  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14379831

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.14
11 -0.3
21 0.15
22 0.15
26 0.15
27 0.15
4 0.42
5 0.28
7 -0.29
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00DB6B3700000005

>  <PUBCHEM_MMFF94_ENERGY>
19.9441

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411698777173366508
11062470 55 17894911823707386341
12162725 195 17989209205101680656
124424 183 18342736286924082824
12932764 1 17632575002514355590
13024252 1 14923942358390056341
13296908 3 18187368735493769010
14144814 61 18341898484891563120
14325111 11 18411420622285159138
15775835 57 18272091621283799696
18186145 218 18343312452644874144
190213 19 18113057138297591632
19107657 47 18341890749486690376
20279233 1 18410857659436383966
20281475 54 12179852705367632176
20528008 55 18412259532245284941
20645464 45 18271535225403122783
20645477 70 18343017749227369294
20871998 184 18057894725932188479
22485316 2 17748824103476628514
23402539 116 18113891655529475997
3248919 1 16988851570309829246
369184 2 18410294722288684747
449060 50 18337394936935948236

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.24
1.34
0.78
2.92
0.11
-0.01
-1.19
-0.39
0.2
-0.06
-0.32
0
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.143

>  <PUBCHEM_SHAPE_VOLUME>
134.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
