35821
 OpenBabel05082101303D

 36 36  0  0  1  0  0  0  0  0999 V2000
    3.4957   -1.3066    0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -1.0867   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408    0.1273   -0.9625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2150   -0.9996    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    1.4530   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855   -0.0240   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903    0.3216    1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -2.4416   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -1.0636   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    1.5156    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318   -0.0526    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    2.7002   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -0.2100    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    1.0672    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    0.1757   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -1.2947    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -1.7750    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    0.8085   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544   -0.9194   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    0.4800    2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    0.2588    2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -2.6208   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -3.2718   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -2.5032   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -1.1868   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -1.8794   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -0.1283   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    2.4814    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.8021    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -0.9749    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    2.8544   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    3.5945   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    2.6263   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    1.6275    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    1.6663   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    0.8332    0.0762 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  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  6  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  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
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  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 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>
35821

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.29
11 0.06
12 0.14
13 0.45
14 0.06
28 0.15
3 0.14
5 -0.28
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
6 2 3 4 5 7 10 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>
00008BED00000017

>  <PUBCHEM_MMFF94_ENERGY>
38.3687

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16749549204085970213
12932764 1 18337680728618236618
13024252 1 16732982011802076345
14614273 12 18270680853333917151
14817 1 12799439194557502689
15076042 46 17678199125465439092
15775835 57 18340492170780516592
16945 1 17632588187953327559
20871998 184 18335712585070981357
21296965 12 17974289824402901725
21296965 67 18263922314330004471
21524375 3 17393314421442432996
22112679 90 17339031910646996259
2306618 200 18271799103967452184
23388829 49 18050573142332125548
23402539 116 18200863054750169335
23419403 2 17272535526337556441
23526113 38 17533761952423761555
2748010 2 17470469334517727373
369184 2 18413106151977460778
54338 74 18340492273938878703
81228 2 18410296925422232785

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.6
2.32
1.39
5.8
0.57
0.4
-0.81
0.56
-0.95
-0.71
-0.79
0.23
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
557.991

>  <PUBCHEM_SHAPE_VOLUME>
167.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
