10740
  -OEChem-10101915013D

 26 27  0     0  0  0  0  0  0999 V2000
    0.0046    0.0013   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    0.0005   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    0.0003   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -1.2079   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001    1.2079   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    1.2079   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004   -1.2080   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -1.2089    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    1.2073    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    1.2071    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -1.2088    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660   -0.0014    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525   -0.0011    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    0.0037   -2.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -2.1583   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    2.1532   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    2.1589   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -2.1526   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -2.1497    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    2.1475    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    2.1473    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -2.1496    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285   -0.0021    1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140   -0.0018    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    0.0046   -2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    0.0048   -2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10740

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.06
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.03
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.03
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
6 2 4 6 8 10 12 rings
6 3 5 7 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000029F400000001

> <PUBCHEM_MMFF94_ENERGY>
50.0178

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13398357815629981491
10618630 7 15864066542461579586
10799339 124 18410856538170234728
11031198 65 15338848538223797279
11127187 94 12396298171145128257
11543360 7 9295278443748930544
12251169 10 18410855468718096408
12382932 28 18411418397201982161
12507560 40 18341332210364526688
12696612 119 18410857693754138756
12707595 3 14779554508024929229
13296908 3 15647048291540079471
13296909 8 18260263036690681693
13581323 91 18261117369867460331
13693222 15 18409735088197663721
13705890 14 11025798699953087938
13764800 53 15410617042292551351
14144814 61 18410856555350097210
14252887 29 16660369198788978184
14289901 80 18410856602589462994
15309172 13 16702584934704634885
15375462 189 17822567201653559890
15375462 478 18343581845583480909
15501101 241 17967532393679386676
15653759 3 18335984194391755728
15775835 57 16845566522028960818
16945 1 18410575084668353973
17804303 29 18190752941894935303
17844478 74 17749097868987062444
18186145 218 13973973111883839596
200 152 18270664468297563703
20281407 28 16950558848789791014
20281475 54 17676487224848162890
20361792 2 15863790607924180567
20528008 55 18410568496578879267
20653085 51 11312059880506841287
20671657 53 12179839485885497958
20711985 327 17022624199301194644
20871999 31 9799396799187485193
21065199 12 18410856551049855465
21524375 3 15697997426982950933
21713013 43 11169922679632028361
21756936 100 17841426235910938088
22169311 14 18409730616809654457
22445834 79 18260828172365796731
23402539 116 18201991145628045687
25 1 13254811152089909070
276578 36 16200437961615049958
5374978 207 18411986879621868113
7097593 13 18411696556675235706
81228 2 15647877224528593149

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
6.74
1.45
1.35
0.1
0
0.89
0
-3.47
0
-0.24
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.996

> <PUBCHEM_SHAPE_VOLUME>
149.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$