11032869
  -OEChem-12282222043D

 37 40  0     0  0  0  0  0  0999 V2000
    0.6766   -0.7035    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -0.4048    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    0.2762    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -1.9994   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    0.0640   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -0.0618   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603    0.3340    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -0.6045    2.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114   -2.3317   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -1.3704   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    1.5847    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    0.2707   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084   -3.0643   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910    0.1273    1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    0.9189   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -0.3390    2.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    0.8030   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    2.5464    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176    2.2141    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    0.7372   -2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270    1.0029   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -0.9672    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -3.3352   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -1.6522   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    1.8990    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    0.0788   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -2.7891   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -4.0158   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -3.2568    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    0.3283    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    0.6815   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636   -0.4946    3.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673    1.0173   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449    3.5551    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040    2.9632    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    0.8930   -3.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    1.3660   -2.5061 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  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 18  1  0  0  0  0
 11 25  1  0  0  0  0
 12 20  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  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 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11032869

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
10 -0.15
11 -0.15
12 -0.15
13 0.14
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
23 0.15
24 0.15
25 0.15
26 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00A8592500000002

> <PUBCHEM_MMFF94_ENERGY>
78.8686

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.352

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17976574845978551692
10871710 139 16530054268927210964
11582403 64 17100819258766184221
11640471 11 17203062814878866248
11725454 13 17895735370727457551
12236239 1 17275107189044217579
12553582 1 17983875384465854110
12716301 132 16805330967852685497
12730499 353 18334854988029839199
13009979 54 16844730794350165950
13134695 92 18194116322711365766
13140716 1 18270971262444191722
13583140 156 17749663095378704488
14739800 52 16009892700128355180
16752209 62 15697714810214981917
16945 1 18341331089409827962
17349148 13 17988350521297019978
1813 80 17342113506875142102
18186145 218 18272377481411524620
18219364 16 18337678606440298800
19049666 15 17896039845201323320
19862831 5 17346312717405375917
19930381 70 18268985565492295289
20645476 183 17561366171465882221
21639500 275 18343302569782668914
21756936 100 17272880794400094504
22112679 90 16773518771945299377
22907989 373 17619626230094117268
23175994 123 18120665634434954150
23419403 2 18116453478002221459
23493267 7 17240763969453020168
23526113 38 17899134914573012426
23557571 272 17386304137557001355
23559900 14 17023191453281864246
23598291 2 17488755449500372745
238 59 18339063926455725837
25 1 18413107273243558404
2748010 2 18259993681710513198
350125 39 17837502112948766888
427121 178 16806440302271270237
4340502 62 18128275530820982123
474 4 18130507521886535344
495365 180 18336531738413524153
57527293 21 17533801526088669840
6049 1 17968675842442766457
633830 44 17844833467145578440
77492 1 17274826804994565875
81228 2 17471288930220848058
8272917 22 18057626286338957083
90316 7 14779539093556064229

> <PUBCHEM_SHAPE_MULTIPOLES>
432.17
6.89
2.48
1.96
0.08
0.88
-0.29
-3.33
1.38
2.55
0.24
-2.58
-0.16
1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
985.085

> <PUBCHEM_SHAPE_VOLUME>
207.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$