6432286
  -OEChem-05181320243D

 27 27  0     1  0  0  0  0  0999 V2000
   -1.5076    0.6565   -0.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    0.6958    0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    0.1105    0.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -0.0116   -0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.2600    0.3342 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7076   -0.2862   -0.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2268   -1.6916    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -1.6899    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -2.5435   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    0.7437    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    0.7248   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    1.7444   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    1.8069    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    0.0490    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -0.1060   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -1.7974   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -2.0434    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   -1.7753    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -2.0128   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -3.5068    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -2.7439   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    1.4282   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    2.7292   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810    1.8066   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    1.6104    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127    2.7772    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    1.8218    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6432286

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.66
12 0.06
13 0.06
2 -0.43
3 -0.57
4 -0.57
5 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0062261E00000001

> <PUBCHEM_MMFF94_ENERGY>
22.9198

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339360756088589334
10608611 8 18409449171934845805
11543360 7 15697710501724772888
12500047 106 18340485681607230020
13380535 21 18410304609113963794
13380535 76 18410008831948859499
14123255 52 18410567388092636764
14325111 11 18410856568229743656
14648413 74 17904199226876392721
14897335 6 18411409618347046110
15219456 202 18188778228049393835
15775835 57 18410013238521533928
16945 1 18126004866925330787
18186145 218 18202007616068262568
18380122 1 18188225229719891803
20510252 161 18126851718342940058
20645477 56 18268996564871606200
20671657 1 18267862791936418402
21028194 46 18335708234126542768
21499 59 18411971451904285389
21524375 3 18409443687235267571
22096605 113 18338786807108752445
23500284 214 18271247226281522928
25 1 18272094863767810768
2748010 2 18338812168384525422
305870 269 18261667095390022890
6333449 129 18268708479486331786
633830 44 17988370281977467805
7364860 26 18124032330037780583
81228 2 17906449188059336843

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
6.01
2.3
0.82
0.15
1.01
0.01
-4.79
0.08
0.02
0.09
-0.08
-0.13
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.643

> <PUBCHEM_SHAPE_VOLUME>
144.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$