6988
  -OEChem-10181901403D

 27 27  0     1  0  0  0  0  0999 V2000
    0.6231   -2.1083   -0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    0.0997   -0.1989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4979    1.4128    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.1032    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    1.4509   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    0.2537   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -1.0746   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213    0.0927    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    0.3051    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    1.5959    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739   -0.9248    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    0.0228   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    1.5290    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    2.2643   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -2.0267   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -1.1483    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399    2.3962   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    1.4804   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177    0.9295    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -0.8340    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    0.1766    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    2.0247    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    1.4191   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    2.3396   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -1.4827   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912   -0.6429    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -1.5738    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6988

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
11 0.14
4 0.06
5 0.14
6 -0.12
7 0.49
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 9 10 11 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00001B4C00000001

> <PUBCHEM_MMFF94_ENERGY>
21.3103

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408605872539229545
12251169 10 18408597050665815418
14325111 11 18410855477440114169
15775835 57 18271246118005763568
161256 15 18267875973132715999
16945 1 18340767031323059359
193761 8 17834114139249832869
19973954 147 18196373615339699489
20201158 50 18336827494399100107
20871998 184 18055641873587550647
21040471 1 18339924934507742964
23235685 24 18410571812161938341
23402655 69 18195229054834308061
23463225 33 18335137574849204464
23552423 10 18186801426264593286
241688 4 17617384982661377131
2748010 2 18337675312005184526
369184 2 18261386762958846481
5084963 1 18202278070185038200
528886 8 18339920514854565585
53812653 166 18198903793511682656
7364860 26 18341895195400281900

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.57
1.84
0.71
1.07
0.18
0
-0.6
0.96
-0.61
-0.15
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.438

> <PUBCHEM_SHAPE_VOLUME>
131.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$