61417
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.0440   -0.1421    0.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    0.8001    0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -1.5522    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -0.4602   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -0.9168   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    0.8997   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -1.4017   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    0.3856    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    1.3240   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -0.9775   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791    0.7925    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730   -0.4511    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808    1.9118   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361   -0.2121    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -0.7792   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -1.9755   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.6437   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -2.4660   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    2.3870   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -1.7592    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    0.5267    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811    1.1069    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167    1.5739   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    2.7600   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    2.2682   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    0.2958    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138   -0.8262   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -0.8157    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61417

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
12
24
27
20
28
21
6
36
44
30
2
29
19
35
26
31
9
13
42
22
4
14
39
8
23
43
5
32
34
41
3
10
11
7
37
38
33
18
17
40
15
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 0.06
12 0.66
14 0.28
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.15
3 -0.57
4 -0.14
5 0.42
6 -0.15
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EFE90000000C

>  <PUBCHEM_MMFF94_ENERGY>
38.329

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410855460592638829
12119455 92 17203607077819784268
12251169 10 18334580157082731255
12500047 106 18343577452011226707
12507557 5 18272652363539901553
13214271 11 18412260640647430511
13675066 3 18272932751979290338
13922767 16 18272368685234340272
14325111 11 18412266146816674159
14911166 2 9511463347004196034
15196674 1 18411138047802205896
15442244 35 18123191199537104939
17802600 8 18341891935314557817
18186145 218 18201452341332123551
200 152 18200866366560169183
20645477 56 18336548231773814417
20645477 70 17560244608864638022
23402539 116 18410285917415791532
23402655 69 18129938980012425125
3545911 37 18413392012490346497
42 15 18334295374838790850
4214541 1 18410293610087346897
4463277 17 18409168814599055052
5104073 3 18410575097621847762
53655031 270 18413389822035933144
6430166 295 18412262830796038012

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
9.53
1.61
0.69
0.14
0.15
-0.01
1.65
1.51
-1.01
-0.15
-0.14
0.02
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
548.797

>  <PUBCHEM_SHAPE_VOLUME>
158.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
