25311
 OpenBabel05082101303D

 40 39  0  0  0  0  0  0  0  0999 V2000
    4.9402   -2.5332    0.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    1.4367    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    1.3151    1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    2.3161    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278    0.4762    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    2.4446   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573   -0.9238    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354    1.0911   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -1.7754    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    0.4858   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297   -1.1244   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -0.8471   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233   -0.9098   -1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689   -1.4519    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    0.4361   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    1.8120   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897    2.3169    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    0.8771    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    1.9794    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    3.3248    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271    1.0140    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    0.4070    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570    2.8526   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666    3.1549   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -1.4229    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620   -0.8953   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    0.3965   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640    1.2451   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -1.9171    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -2.7707    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864    0.2980    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811    1.1834    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0626   -0.1880   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -1.8007   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -0.7072   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008   -1.5676   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -1.8238   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830   -0.1064   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538   -0.6219   -2.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -0.8447    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25311

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
33
25
3
37
49
30
19
2
47
17
43
40
52
20
41
44
27
32
7
53
11
22
14
54
16
36
31
55
12
4
13
38
39
9
28
21
56
10
18
8
15
23
34
42
29
26
24
50
5
6
48
35
45
46

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
12 0.06
14 0.45
40 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000062DF00000021

>  <PUBCHEM_MMFF94_ENERGY>
6.8549

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202009841346482307
10730089 88 17385716981178332855
11137873 295 18041003968302922969
11159736 12 18341897393669222016
12410352 35 18272371992185104439
12633257 1 15769768095878713050
13887833 79 15864070953409050602
15415430 10 18410857625356162034
19032999 76 17130967885012124215
192875 21 18341895207694632447
20621476 51 18272366434492532046
20621476 91 16629943517056643606
20645477 70 18042125521296725697
20671657 53 18336267924490112205
23253445 4 11887680623860848223
23557571 272 15912785941437933361
23590187 138 8862940571813239939
251288 83 16630247025368440256
312425 83 17023745757281178439
49207404 50 12247408924766141989
5161694 15 17386000715202430205
556388 4 18123475148415504339
58143232 49 18410017594246223496
85463 6 17989485216779653605
88748 71 18261968421885144979
9882013 296 13470411110342270389

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
10.17
2.81
1.44
1.51
0.21
-0.37
-9.7
-1.09
2.41
0.23
-1.21
0.12
-1.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
509.168

>  <PUBCHEM_SHAPE_VOLUME>
180.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
