42745
 OpenBabel05082101303D

 35 34  0  0  1  0  0  0  0  0999 V2000
   -2.4199   -0.6460   -0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    1.6461   -0.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    0.9028    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -0.5961   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -1.5569    0.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3710   -1.1023    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    1.6276   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    1.0469    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385    1.5849   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -2.9789   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.1009   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    0.6140   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    0.5588    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -0.9572   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.7010   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -1.6018    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -0.1702    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -1.8194    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    2.6890   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568    1.5610   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    1.1819    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    2.0975    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    0.4796    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    0.7751    1.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    2.6649   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530    1.2282   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    1.5064   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -3.6510    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -3.3841   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -3.0090   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.5062   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -2.1193   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -0.2138    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515    0.3627    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    1.5203    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  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
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
42745

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
45
33
44
22
34
46
38
23
32
47
10
35
17
12
29
30
25
14
19
31
28
20
16
24
42
9
26
11
4
41
18
36
7
27
8
1
39
43
5
40
13
15
37
21
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
12 0.66
13 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <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>
0000A6F90000002D

>  <PUBCHEM_MMFF94_ENERGY>
52.5442

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.494

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411703179541179782
10382601 240 18187653457560941664
10857977 72 16733278880274054115
10980938 120 18410856529844069865
11086676 242 17907871603902068947
12696612 119 18260267430088511597
13380535 21 18340779199139722499
13618510 140 18408319990747043653
13693222 7 18342733014227717977
14251711 518 18339071584593521375
14648413 74 18118682119573617181
14817 1 9969227789887761266
15775835 57 18272096010629814305
16945 1 18267020561760649702
20339313 130 17912374121266895359
20671657 1 18272651216551459594
21130352 189 17832978360934072727
21524375 3 18339920536451072026
21947302 44 18260542282204754275
22802520 49 18196956541528717822
230 275 18409438193992967648
23235685 24 18262234533615890972
23402539 116 17838043063663330702
25 1 18341343244478336534
2748010 2 17546149810721168206
305870 269 18410281523922931418
449060 62 18412548700099233901
5084963 1 18128540564039994662
549884 4 17989489640522277896
63268167 104 18268148664927524059
66348 1 17832980551309481909
7364860 26 18271240508863150294
81228 2 17474947005264235434

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.63
2.54
1.11
2.14
1.55
0.32
-2.42
0.32
-1.21
-0.2
0.09
-0.25
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.345

>  <PUBCHEM_SHAPE_VOLUME>
160.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
