7590
 OpenBabel01122615033D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.6374    0.0236   -0.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -0.1177    1.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    0.0168   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.0145   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -1.1937   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    1.2205   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -0.0351    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -0.0176    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.1958    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    1.2184    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906    0.0103    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.0559   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -0.8439   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    0.9206   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -2.1402   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    2.1686   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.8325    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -0.9520    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -2.1364    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    2.1574    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171    0.0086    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8733    0.0267    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1177   -0.7781   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    0.9768   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7590

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
15 0.15
16 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 0.2
4 -0.14
5 -0.15
6 -0.15
7 0.66
8 0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 4 5 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00001DA600000001

>  <PUBCHEM_MMFF94_ENERGY>
19.6691

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11383832671179199168
12251169 10 18409732867551969493
124424 183 17346596365735576642
12932764 1 17749656446489774356
13024252 1 15068620475013101437
13897977 58 18409454712674928860
15219456 202 17917439670067111895
15653759 3 18202559596627503498
190213 19 18040152911663561670
19422 9 18113904878905585438
200 152 15936405663168780395
20279233 1 17489593359012615766
20645464 45 17775571939977905759
20645477 70 13912867719195598696
22485316 2 14779543487170522368
2297311 6 18271258165768863156
23402539 116 18201712969075429167
77779 3 18411420609674511940

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.11
1.11
0.89
8.83
0.02
0.05
0.11
0.81
-1.19
-0.02
0.18
-0.01
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
476.07

>  <PUBCHEM_SHAPE_VOLUME>
137.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$