638014
  -OEChem-03291605013D

 34 34  0     0  0  0  0  0  0999 V2000
    3.5813   -1.1325    0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -1.1159   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -0.6315    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    0.6915   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    0.0365    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    1.7684    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    1.3367    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.6968   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142   -2.2594    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -0.3622    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    2.5176    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    0.3162   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -0.1434   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.6750   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070   -0.5107    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -1.3853   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714    0.9879   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    0.5948   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    2.1009    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465    2.6342   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -0.9241   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -2.1631   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -2.4679   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -2.9846    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -2.8224    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -1.8749    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -1.2256    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    2.9868   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    2.2702    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    3.2744    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    1.1642   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701    0.0024   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    1.3302   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    1.2830   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  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
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638014

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
2
1
5
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 0.14
12 -0.14
13 0.49
14 0.06
2 0.14
27 0.15
31 0.15
5 -0.14
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0009BC3E00000003

> <PUBCHEM_MMFF94_ENERGY>
33.2318

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 18123747823288828305
12423570 1 10192766802050334755
12932764 1 18131631227233862202
13024252 1 17822012029811947547
13380535 76 18339641122831868622
14115302 16 17896044393719571327
14911166 2 18411691093872350773
14993402 34 18272080600482192333
15669948 3 18341609330597885670
16945 1 18272640256227228897
18186145 218 17312818273735773458
20279233 1 17346595266756841822
20510252 161 18341899545469235472
20645476 183 18040437689486051143
20871998 184 18272939323031398527
20871999 31 18409724097344730861
21524375 3 18052252899693902121
22213442 358 18199467843066285276
23402539 116 18201144460685526293
23557571 272 18201168715062321780
23559900 14 18413385420169221408
2748010 2 17978781634571644673
3312278 4 18262243317140431570
4175511 318 18408321072946686948
6333449 129 18272088275203751577
81228 2 18271255910779443344
9709674 26 18412550877521546334

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.06
2.28
0.96
6.85
0.39
-0.15
0
-0.99
-1.23
0.35
-0.14
-0.36
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
564.539

> <PUBCHEM_SHAPE_VOLUME>
167.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
