7711
  -OEChem-10261502253D

 21 21  0     0  0  0  0  0  0999 V2000
    1.9993    0.4624   -0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    0.2556    0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -1.2799   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -0.5687   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351   -0.9282   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -1.1474    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    0.6750   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -0.4824    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310    1.3402   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.7616    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    0.9119    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -1.0301   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -2.3644   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -1.4995   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.1821    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -2.1150    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    1.1374   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   -0.9325    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    2.3086   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    1.2794    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    1.9946    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7711

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
14
8
4
3
11
10
18
5
2
15
13
12
7
16
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 0.66
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.06
3 0.14
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001E1F00000001

> <PUBCHEM_MMFF94_ENERGY>
22.1923

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17968676963840700407
11127187 94 9583519823796953577
12251169 10 18041000660930061644
12696612 119 18187372068425561132
12897270 3 11527942348579912268
12932764 1 18340216201772992590
15775835 57 17132112424744565600
16945 1 18115042869398560991
17846911 113 18410853244204943313
18186145 218 17060347327123083972
20361792 2 13406796631460080230
20645464 45 18409169878854217119
20645476 183 14764343808543023037
20653085 51 15625679223135700641
20671657 53 8142089775571617186
20711985 344 7997153221807477998
23402539 116 18187354455360590791
23403322 49 8069763892043566408
27216 239 18270392935822081104
369184 2 18186523181145545679

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.53
1.39
1.07
4.27
0.05
-0.01
-1.82
-2.15
-0.25
0.14
-0.16
0.07
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.487

> <PUBCHEM_SHAPE_VOLUME>
124

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
