524219
  -OEChem-12282222333D

 34 39  0     0  0  0  0  0  0999 V2000
   -0.9049    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -1.2482   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    1.2482   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -1.2426   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    1.2427   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    1.1120    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -2.4143   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    2.4143    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -2.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    2.3518    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    0.6723    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391    2.4313   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088   -1.2059    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    1.2058    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -2.4149    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    2.4149   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -3.4095   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    3.4095    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -3.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    3.2636    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3430   -1.3258    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429    1.3258    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635   -3.4087   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    3.4087   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -1.2163    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968    1.2163    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853   -3.3492    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    3.3492   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  2  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 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
524219

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.18
16 -0.18
17 -0.15
18 -0.15
19 -0.15
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
8 0.03
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
5 2 8 9 15 16 rings
6 1 2 3 8 11 13 rings
6 1 2 4 9 12 14 rings
6 1 3 4 5 6 7 rings
6 5 6 10 17 19 21 rings
6 5 7 10 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0007FFBB00000001

> <PUBCHEM_MMFF94_ENERGY>
96.2714

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.799

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906453229808756618
10608611 8 18410291410721147990
10616163 171 18339082721317190726
10693767 8 18057579102335256679
10863032 1 18339926020934060689
10967382 1 18410855485961379524
1100329 8 17835805200907777025
11578080 2 17130409397207905290
11680986 33 18335428988343490291
12236239 1 17918275355651133219
12403259 226 18336542699112203780
12403260 363 18339916013887244223
12553582 1 18410849966907201278
12788726 201 17560534914663569393
13140716 1 18266171923625661274
13224815 77 18410012156195095608
138480 1 18194682571147071974
14223421 5 18409448098155903676
14790565 3 17835810698751330537
14866123 147 16902438469192497338
15196674 1 18410855460539592461
15442244 35 18338797806250939570
15536298 74 18413671313923403010
15927050 60 15889415087360878399
16945 1 18410575084763299206
17492 89 18410293622598624899
1813 80 17240484710299522709
19591789 44 18265896865071829019
20510252 161 18343021051977942649
20691752 17 17748826302051452107
20739085 24 18119838874969236857
20905425 154 18341899635868984582
21267235 1 18338807731699184738
21421861 104 18187075123134763322
221490 88 18409174302886926850
23227448 37 18412823616212744391
2334 1 17978511162958151010
23366157 5 18113618989192968374
23559900 14 18413103953318228096
238 59 16888317514334738717
2748010 2 18122627424860246440
335352 9 18338798892603261782
34934 24 18340200898820022647
350125 39 18338240345366345537
4280585 95 17838069109131426382
4409770 3 16888626434378686804
474 4 17676775382777882668
5104073 3 18410294709561987371
59755656 215 18411420626997130980
7097593 13 17898835873538972114
7364860 26 18412544314752845952
9709674 26 18411704274562869342
9981440 41 17903072579877596688

> <PUBCHEM_SHAPE_MULTIPOLES>
452.75
7.88
3.28
0.62
1.09
0
0
0
0
-1.1
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1090.703

> <PUBCHEM_SHAPE_VOLUME>
203.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$