94221
  -OEChem-12171808053D

 27 27  0     1  0  0  0  0  0999 V2000
    1.5780   -1.9152    0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -0.0368    0.2676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1130   -0.8062   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -0.9018   -0.5213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2854    1.3818    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    0.3942   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    1.4232    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    0.0104   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832    0.4887   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -0.6329    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    0.5948   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958   -0.5616    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -0.3059   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -1.8154   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -1.2293   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    1.8111    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    2.0532   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    2.3513    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790    0.3112   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -0.2538    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    1.4748    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -1.6951    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930   -0.1492    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818   -0.5604    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318   -2.0917    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    0.6208   -1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931    1.0591   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94221

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
18 0.15
2 0.14
25 0.4
26 0.15
27 0.15
4 0.42
5 0.14
6 -0.28
7 -0.29
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001700D00000001

> <PUBCHEM_MMFF94_ENERGY>
13.2162

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18202004338934252300
12032990 46 18342186552764528854
12138202 97 17822274800237713423
12716758 59 17531805728254316585
12897270 3 18411698781278319420
12932764 1 18411136948327495087
14993402 34 17704065213717976453
15219456 202 18260266317866048685
15775835 57 18201438111904960013
16945 1 18343580758982966352
17844478 74 18260838119858064185
19026448 5 16298102099200706764
20201158 50 18335138695951771819
20645477 70 18341325579441736135
21061003 4 18339371858732023873
21501502 16 18196085538982696973
23235685 24 18201720686456601816
23402539 116 16950837115689786183
23402655 69 18199452295912714157
23552423 10 18264494979256492452
2748010 2 18056199072801152732
29004967 10 18409452487670600017
3248919 1 17385723590995902943
5084963 1 18126844021914435037
528862 383 18336819823503308370
528886 8 17988643016574015555
63268167 104 18273492372963779121

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.9
1.46
0.96
0.63
0.16
-0.08
-0.11
0.23
-0.6
0.16
0.61
0.06
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.912

> <PUBCHEM_SHAPE_VOLUME>
131.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$