3034463
  -OEChem-05042412563D

 24 24  0     1  0  0  0  0  0999 V2000
    0.9453   -1.5227    1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    0.0127   -0.3561 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0469    0.9293    0.6759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1524   -0.3272   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -0.9625   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    0.6265   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    0.4768    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    2.4112    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -0.3703    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880   -1.2738    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    0.8832    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -1.0085   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717    0.5879   -2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   -2.0374   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058   -0.8627   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    1.5121   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    0.9158   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   -0.0862   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    0.8667    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    2.8404    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    2.5586   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    2.9979    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -0.6551    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -2.0083   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034463

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
19 0.15
2 0.06
23 0.15
24 0.06
3 0.14
5 0.14
7 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
002E4D5F00000008

> <PUBCHEM_MMFF94_ENERGY>
17.3692

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17338475231050285070
13024252 1 17825697661433831300
137420 1 13232726219605424165
16945 1 18057338385695571437
18185500 45 18413950589755662255
20653091 64 17912058832265442223
21040471 1 17201652047213579361
21922407 69 18189908525549183994
241688 4 18129949016844580649
29004967 10 17023195915330372031
5084963 1 17906168804135882933
68250623 7 17690881906424611174

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
2.18
1.82
1.38
0.21
0.97
-0.07
-0.26
0.3
-0.24
-0.27
-0.11
-0.52
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.53

> <PUBCHEM_SHAPE_VOLUME>
117

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$