443158
  -OEChem-04252400553D

 29 28  0     1  0  0  0  0  0999 V2000
    2.5080   -0.9770   -1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -0.4120   -0.2343 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3690   -0.7153   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -0.1799    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -1.1426    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    1.0800   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -0.5862    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    0.0889    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -0.3724   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    1.4060   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    1.8106    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -0.3157   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -1.8032   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    0.9057    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -0.5934    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -2.2161    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011   -1.0592    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -0.7622    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    1.6103   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -1.5444    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -0.5717   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923   -0.5029   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055    0.3608    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867   -1.3294    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260    2.2142   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    1.6650   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755    1.3875   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    2.8790    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101    1.3790    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443158

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
21
29
6
19
27
23
7
20
30
12
26
3
28
24
13
4
11
17
15
5
25
22
14
10
8
18
1
16
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
19 0.15
2 0.42
20 0.15
21 0.4
28 0.15
29 0.15
4 0.14
6 -0.29
7 -0.29
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 11 hydrophobe
3 8 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006C31600000002

> <PUBCHEM_MMFF94_ENERGY>
16.2771

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18410008814969151665
12616999 72 17561084751791022415
12932764 1 18261119555969079259
14325111 11 18333730213114297201
14344429 50 18408603643672800986
14390081 3 18259703397972227681
15775835 57 18201155576029259053
17041 50 18269282270269459476
170605 34 18341050834509674032
18186145 218 18408889503705508969
19973954 147 18335424547368625989
20606313 2 18342174496385413449
20645477 70 18272653433124038087
20653085 51 18341340976857027713
20671657 53 17987532407199250334
21524375 3 17981886655635610376
21947302 44 18408321116054744976
22096605 113 18342454902046921881
230 275 18041283244008432124
23557571 272 18190754217848161107
3248919 1 17775287144812296067
57812782 119 18333728001084898379
8030462 33 17822018583652446963

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.67
1.51
1.02
4.8
0.57
0.11
0.69
0.18
-0.96
-0.08
-0.54
-0.15
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.209

> <PUBCHEM_SHAPE_VOLUME>
139.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$