7148
  -OEChem-05042417363D

 20 20  0     0  0  0  0  0  0999 V2000
    1.7834   -1.4883   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    0.8735   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -0.1248   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -0.3350   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    1.1714   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -1.2193    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    0.4875    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    1.3733   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -1.0173    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    0.2789    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    1.4660   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    1.4810    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    2.0524   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -2.2388    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -0.1134   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    1.3825    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -0.1010    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    2.3823   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -1.8691    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    0.4360    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
7148

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
2
6
5
7
4
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
13 0.15
14 0.15
18 0.15
19 0.15
2 0.06
20 0.15
3 0.09
4 0.42
5 -0.15
6 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
6 3 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001BEC00000001

> <PUBCHEM_MMFF94_ENERGY>
22.3167

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338790234060060129
11062470 55 16443059517082689605
12897270 3 18411981390237010052
12932764 1 17489579073888130810
13024252 1 16008464348233890089
13380535 21 18339938029741877962
13380535 76 18410290307083747730
14325111 11 18410855464829440896
14390081 3 18341892995754722584
15775835 57 18410297977673623521
16945 1 18410575127808015149
19973954 147 18339645533773597220
20201158 50 18412543223382818346
20645464 45 18202287999970104439
20871998 184 18201162169136640911
21040471 1 18338517422153652549
21501502 16 18340484461135034354
23235685 24 18410005541993062428
23402655 69 18269258094516151293
23552423 10 18261674774796874715
2748010 2 18337957766382060271
369184 2 18333448720810011307
5084963 1 18128248987368749715
6333449 129 18341328967796041557
7364860 26 18270117886380422790

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.99
1.49
0.61
2.99
0.08
0
-0.65
-0.01
-0.35
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.256

> <PUBCHEM_SHAPE_VOLUME>
116.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$