91226
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -1.0762   -0.1276   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    1.2834    0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    0.3467    0.4405 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3242   -0.3371    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -0.4456   -1.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0702   -0.6911   -0.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1670    1.5686   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.2070   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.0115   -1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.7401    1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    0.5109    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -1.6964    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    0.3807   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426   -0.3507   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968   -1.5676    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    0.5812   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.9091   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -1.5239    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    2.4104    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    1.9518   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -1.0194   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -2.2872   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    1.0708   -2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    1.5754   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    0.7086    2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    1.7769    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    0.0419    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    0.0441    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    1.5321    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.5885    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572   -2.1670    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304   -1.5642    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -2.4227    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.6758   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -2.1011    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -1.2793    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -2.2691    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4721    0.0745   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    1.4680   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5422    0.9258    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  6  0  0  0
  6  8  1  0  0  0  0
  6 18  1  1  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 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
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  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 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 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91226

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 14 15 16 hydrophobe
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001645A00000025

>  <PUBCHEM_MMFF94_ENERGY>
82.8565

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17060616707044647082
11471102 20 16917065551254068529
12423570 1 8987177973223827116
12654215 9 17346598530240916217
12932764 1 16877939451886961039
13296908 3 16702307806372159569
13705890 14 17676204667222955282
13760787 19 18187652426810949399
14144814 61 13326857734079752615
14344429 50 17989200477759861696
15309172 13 17060624421091000911
15375358 24 17989199339862371665
15775835 57 16988556927010764455
16945 1 18131355245103448940
17844478 74 17846506936859739841
18186145 218 15647053798141911453
20233049 118 18059856172812922424
20279233 1 17846498140940862351
20559304 39 18333732407578977828
20645477 70 16558471881475646861
21524375 3 17538299714253108356
21730867 7 16917349233722630654
230 275 16917348129968718022
23419403 2 11439449276606031296
23557571 272 18340765936149123000
23559900 14 18341060605550028695
2748010 2 16915947257607888481
296302 2 17676488375577345888
3248919 1 18341619200532770295
3286 77 17022893592635258092
474 4 16807591709614520205
5337951 7 16950287321105043944
568465 68 17846222219077628627
81228 2 17702116772188099561

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.26
1.51
1.47
6.61
0.27
0.08
0.63
0.38
-0.55
-0.06
-0.63
0
-0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
661.936

>  <PUBCHEM_SHAPE_VOLUME>
186.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
