47167
  -OEChem-10091909253D

 42 43  0     1  0  0  0  0  0999 V2000
    4.3213    0.0570   -0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430   -0.3082    0.4353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0691    1.1079    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -1.3806   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.8147    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -0.5617    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -0.5624   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.6563   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490    2.1255    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -1.9430   -1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -2.5485    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.7337    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -1.0297   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    1.2650    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -0.1089   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    2.2589    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045   -0.6078   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -1.9681    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -0.3604    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547    0.1901    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622   -0.5351   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -1.5427    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    1.8489   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    0.9757   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    2.6061   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365    2.2361    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    3.1165    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767    1.8206    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -2.6208   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -1.1594   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -2.5162   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -3.0568    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -2.2059    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -3.2964    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    2.7985    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -2.0975   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    3.2638    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    2.0220    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    2.3219   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -2.7439   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141   -2.1783    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -1.9585    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47167

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
7
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
12 -0.15
13 -0.15
14 -0.14
15 0.09
16 0.14
17 0.42
18 0.06
3 0.14
35 0.15
36 0.15
4 0.14
5 -0.14
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 3 8 9 hydrophobe
3 4 10 11 hydrophobe
5 2 3 4 5 6 rings
6 5 6 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000B83F00000001

> <PUBCHEM_MMFF94_ENERGY>
70.9719

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337944576479874650
10608611 8 18409444821317825156
10616163 171 18341056302029811958
10967382 1 18338236067362199208
11680986 33 18265616665710851049
12251169 10 18413108364059672098
12403814 3 17894919490171463725
12553582 1 18409726232233984306
13024252 1 16443068296560195523
13140716 1 18411981360457218888
13221675 6 18408324384498444466
13581323 91 18410576171300367318
14115302 16 17895765104876095487
14144814 61 18410856521317406466
14223421 5 18193273216040768408
15196674 1 18338235968720291728
15309172 13 18265060119748996337
15442244 35 18339644443268492688
15536298 74 18271527602084209072
16752209 62 18336246973818879907
16945 1 18130499747663264117
17804303 29 18411989026878766380
18186145 218 18339927009051176644
200 152 18130496484068420093
20510252 161 18272371957967882105
21267235 1 18411147930617139882
21501502 16 18340770433106040672
21524375 3 18268149747681561481
2334 1 18339359798521683776
23366157 5 18040714818705139296
23402539 116 18131623466248953613
23419403 2 16323636156342827213
23463225 33 18410294696692889308
23559900 14 18411131481061071520
238 59 16236983279970471525
25 1 17829878850878248301
2748010 2 18340484581715995484
335352 9 18194402182538338916
34934 24 18198338666014902377
350125 39 18409736127706849977
5104073 3 18411420613452690897
58051976 100 18411704321954956022
69090 78 18343016705465595151
7364860 26 18270399516112989296
74978 22 18410290302894041656
81228 2 18263917916341431449
8809292 202 18334861666029128122
90525 40 18272373044430928039
9709674 26 18412832390968268374

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
6.51
2.7
0.99
3.95
0.05
0.13
0.65
0.13
-0.25
-0.29
-0.62
0.08
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.293

> <PUBCHEM_SHAPE_VOLUME>
209.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$