25239
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -2.2533   -0.2109    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    1.0170   -1.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -1.6927    0.5102 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6611   -0.6177    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -1.4131   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -3.0789    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    0.5059    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.7361   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    1.5112    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    0.2693   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    1.3929   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819    0.9375   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    2.1154    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -1.7456    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -2.2186   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -1.3714   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -3.8577    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -3.1935   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -3.2856    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    0.6071    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -1.5801   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055    2.3848    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    0.1803   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    2.1760   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    2.1626    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    2.0377    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    3.0345   -0.2103 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 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  1  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25239

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 0.66
13 0.06
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.14
4 -0.14
5 0.28
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
6 4 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000629700000009

>  <PUBCHEM_MMFF94_ENERGY>
32.5284

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18264487282622610414
12716758 59 18339365270352184570
13132413 78 17620461425118086336
13839132 238 18411417345130413756
14817 1 11589216044299993360
15775835 57 18113899346929906664
16945 1 18194686105635709098
17844478 74 18192731130980312667
19837323 101 18335427910238029715
19868273 325 17544473514839320222
21501502 16 18339641247728480278
21524375 3 18261670389756487387
21922407 69 15791444920422922065
21930827 45 18339637974863135152
21947302 44 18201433709858964964
22802520 49 18197510716690055222
23402539 116 17981027927910559806
23419403 2 16832133702757958239
23557571 272 17688601875980747812
23559900 14 18272375218834399182
241688 4 17761776569036427538
25 1 18197790911534493936
25610 171 17830728012713728426
2748010 2 18408885143939150655
305870 269 18335973173758693394
430814 3 18335141929988474541
5084963 1 18271245031400019658
549884 4 17916578722529972441
7364860 26 18123183502892647215
81228 2 17975694209915318779

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.55
2.69
1.04
0.06
1.47
-0.03
-2.08
-0.52
0.76
0.3
-0.23
-0.21
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
522.676

>  <PUBCHEM_SHAPE_VOLUME>
147.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
