114558
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
    4.2485    0.2593    0.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -1.1287    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    0.3506    0.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4708   -1.2660    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041   -0.3402   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    1.3737    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509    0.7633    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    0.9908   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240   -2.0850    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -1.5949   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -0.2708    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    2.5394    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791    0.1097   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052    0.2988   -1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    0.4081    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119   -1.0326    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -2.3011    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121   -0.1514   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469   -0.8546   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    1.7347    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    0.9151   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    1.7636   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.9190   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -2.2957    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -3.0699    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -1.7351    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -0.7901   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -2.3670   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -2.0732   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.3694    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -1.2520   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    2.8038    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    3.2545    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    1.2771   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -0.4946   -2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    0.2418   -1.8515 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  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 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 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
114558

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
5
33
13
12
32
8
3
18
29
2
11
14
30
31
19
1
17
4
9
26
27
34
25
21
10
28
35
7
15
20
24
22
16
23

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.06
12 -0.3
13 0.45
14 0.06
3 0.14
32 0.15
33 0.15
6 -0.28
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 9 10 hydrophobe
6 2 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001BF7E00000021

>  <PUBCHEM_MMFF94_ENERGY>
47.1092

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18412260631894173365
13024252 1 18040150747200608435
14614273 12 18115298969645280941
14993402 34 17894910736922294804
15775835 57 18040712520027100637
16945 1 18342454850596965459
18186145 218 17703515376700720624
187816 3 18410003364771574159
19837323 101 18059016073073002633
20112054 60 18413106156335900472
20279233 1 17775287179651893974
20510252 161 18343303669083527824
20645476 183 17749384884065649770
21501502 16 18126565617918650679
21524375 3 18194685852032503433
22802520 49 17916037758619147374
23402539 116 18270949211211513101
23419403 2 15838146840037808695
23526113 38 17059767798437904624
23559900 14 18341885299885530440
2748010 2 17980473782755775987
353137 74 18337664214221167617
4175511 318 18261104179917412717
6333449 129 18343298167383363128
81228 2 18341059578857659536

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.64
2.08
1.23
5.9
0.26
-0.24
0.98
-1.13
-1.6
0.57
0.25
-0.16
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
556.528

>  <PUBCHEM_SHAPE_VOLUME>
168

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
