6001
  -OEChem-05042414403D

 36 39  0     0  0  0  0  0  0999 V2000
    0.4713    0.0848    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074   -1.2536    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    1.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -1.5347    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    0.8248   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -0.5140   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    0.3367   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   -0.7619    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -2.3091    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -2.0674    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961    2.5677    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -2.9674   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    1.8532   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -0.7968   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    1.6306   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -0.5506    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    1.8270   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080    0.7358   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372   -3.3553   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -2.9189   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    2.8158    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305    2.8196   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    3.3192    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -3.1271    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -3.3639   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -3.6045    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732    2.9165   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202   -1.7979   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    2.5791   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661   -1.3944    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    2.3624   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7072    0.0046   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611    2.8341   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836    0.8831   -0.0003 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  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6001

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
10 -0.15
11 0.14
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 -0.15
21 0.15
22 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000177100000001

> <PUBCHEM_MMFF94_ENERGY>
106.6626

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.37

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16753250109113426115
10493431 412 18412550903327942129
10498660 4 18410294687855327348
10608611 8 18410292493005453308
10616163 171 18339081604573141134
10967382 1 18410573976682848838
11112241 14 16269090518502976872
11132069 177 18410569626007741112
11370993 70 18410289203055210318
11471102 20 18411133602315765398
11578080 2 13828202012115730361
12011746 2 18411138026068867949
12403814 3 17676482848207676445
12838862 33 18338778079202879084
13132413 78 18411982498396770309
13140716 1 18410285952250348738
138480 1 17690280404565730919
14787075 74 18341609343609219083
14790565 3 18339651048791829881
15196674 1 18410855451538233703
15442244 35 18194681462892353554
15536298 74 18342176626852410686
16945 1 18338797797671677830
19591789 44 18410575067683903683
200 152 18060697286328400833
20510252 161 18271527498688548153
20715895 44 17830160321496941373
20739085 24 17976287675996824785
21267235 1 18410865351438149806
21421861 104 17969778567006890906
23227448 37 18412825823678111567
2334 1 18266741474970345830
23366157 5 18041565707075937018
23402539 116 18343293777726157861
23557571 272 18199760291779402534
23558518 356 17828200226933747576
23559900 14 18271243807920351022
238 59 17468156017818844981
2748010 2 18339646758097784982
335352 9 18338516335833057590
34934 24 18410288125055563154
350125 39 18193559960984549156
3545911 37 18410858763137548876
3680242 22 18335981948477171354
4214541 1 18410855468749959268
4409770 3 16095997220656809854
474 4 17749677380276419756
495365 180 17346306146659099904
5104073 3 18409449163281459243
59755656 215 18341055125720157742
633830 44 18057323886344877413
69090 78 18411134731950264367
7364860 26 18269275673337219414
9709674 26 18413112753321622086

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
8.32
2.88
0.62
0.64
0.71
0
-2.55
0
-0.31
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.377

> <PUBCHEM_SHAPE_VOLUME>
197.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$