164860
  -OEChem-06042102393D

 53 52  0     0  0  0  0  0  0999 V2000
   10.0815   -0.5673    0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753    1.3919   -0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -0.5280    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    0.3079   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030    0.2894   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067   -0.4651    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004   -0.5053   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3988    0.2762   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    0.3370   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6600   -0.5659   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -0.4574    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9646    0.2273   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742    0.3031   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219   -0.5565    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336    0.2204   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0812    1.4136    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1694   -0.6997   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992   -0.6112    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9599    0.1898   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -1.4077   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -0.8935    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    1.2029    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    0.6548   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279    1.1656    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    0.6686   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.3845   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -0.7726    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1178   -0.9170    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0824   -1.3659   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948    1.1325    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4011    0.6793   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.6720   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    1.2399    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6421   -0.9859    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6414   -1.4165   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523   -0.8114    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573   -1.3540   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9841    0.6124   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    1.1720    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    0.6916   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912   -0.9889    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091   -1.3961   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422    1.0567    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506    0.6726   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9571    1.0976    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0630    1.8911    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3332    2.1815    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2101   -1.1080    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1055   -0.1629   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1216   -1.5393   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213   -1.0206    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7016   -1.4406   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8940   -0.0360   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 53  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164860

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
22
13
52
36
20
37
35
2
9
29
30
47
15
16
38
45
28
6
11
24
33
17
34
4
53
42
8
40
60
19
18
48
7
44
46
27
56
25
51
5
43
49
26
32
41
57
21
23
31
54
14
59
50
39
55
10
3
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
18 0.06
19 0.66
2 -0.57
53 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 19 anion
3 12 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000283FC00000001

> <PUBCHEM_MMFF94_ENERGY>
5.2857

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410292505879779695
14251764 46 18410855460128181287
14251920 1 18407477756218317579
14428016 248 18411705391286079673
15061470 23 18413105052360909657
15510794 2 18411422808176320567
21362267 2 18114731746337609820
21362267 20 18334856151851524147
21362267 313 18265892458662113826
232437 2 18409448085260744590
23521765 1 18341894095134384095
23581129 1 18409448089539679775
33684 2 18410855460128174791
67123 10 18408322193954152231
8209 1 18409729564553294198
9663363 56 16056878032166186754

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
42.58
0.97
0.66
7.77
0.19
0.02
2.85
0.41
-0.44
0.05
-0.32
0.04
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.725

> <PUBCHEM_SHAPE_VOLUME>
241.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
