12956600
  -OEChem-10261507433D

 28 28  0     1  0  0  0  0  0999 V2000
    2.0287    2.6055   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -0.2370    0.3292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8035   -1.5321   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    0.8460   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -2.0308   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.9525    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    0.3535    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    0.2137    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509   -1.5103    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696    0.2871    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    1.4227    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    0.5342   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -0.4376    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -1.3811   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408   -2.3131   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    1.6713    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    1.2638   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -2.8056   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -2.5114    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -2.3551    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -0.7997    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -1.8719   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -0.6978    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    0.9919    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687    0.6221    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    1.1204    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    0.8583   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    0.4764   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12956600

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 0.5
12 -0.3
2 0.14
26 0.06
27 0.15
28 0.15
4 0.14
5 0.14
6 -0.28
7 -0.12
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00C5B3B800000001

> <PUBCHEM_MMFF94_ENERGY>
16.7514

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18268988700543887418
10857977 72 16878233025786479243
11471102 20 18338233769723494429
12032990 46 18194408784003753998
124424 183 17677884630753854483
12932764 1 17822291267000005307
13380535 21 18264500652940075382
13380535 76 18266731566470244482
13380536 305 18411992346841149878
14325111 11 18411420639570523409
14614273 12 17903059367977587821
14897335 6 18269545199450804604
14993402 34 18341891836351150582
15219456 202 18186802469989229373
15775835 57 18341338893455030045
16945 1 18339078181452466695
17357990 137 17559698177624078817
17844478 74 17895485751887256069
18186145 218 18343868822402592453
193761 8 18194681694815520534
20201158 50 18190458264420761283
20645477 70 18410848837911337303
20671657 1 18340493364961019524
20715346 28 17894629266583468485
21061003 4 18191036598999674107
21130352 189 18335413518003048444
21501502 16 18268428104011037222
21524375 3 18122340443920169552
21639500 275 18340474647351151453
2334 1 18267300030950878670
23552423 10 18339071683140665086
2748010 2 18337676441703149390
3071541 158 18260830350256847412
3248919 1 17704070685875537487
5084963 1 18058999610426414127
63268167 104 18412260644583701457
7364860 26 18343021112254924112
77492 1 17704351057129977437
81228 2 17257651119356482698

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5
2.12
0.89
2.12
0.51
0.03
0.54
-0.44
-2
0.08
0.83
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.946

> <PUBCHEM_SHAPE_VOLUME>
142.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
