69184225
  -OEChem-04182412013D

 32 32  0     0  0  0  0  0  0999 V2000
    1.2742   -0.6828    0.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    2.0284    0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -0.6520   -0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804   -0.2936    0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -0.0383    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324   -0.1018   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    1.3222    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605   -0.7502    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -1.7726    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    1.2586   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110    1.9706   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   -1.8605    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801   -0.8438   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -2.3291   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    3.4146   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -0.6697   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -1.8048    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -2.6993    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -1.6194   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    1.7790   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    3.0235   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -1.9916    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646   -2.7092   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -2.9176    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -2.5645   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988   -2.5816   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    3.8180   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190    3.9669    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    3.5678   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595    0.2770   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -1.4872   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408   -0.7686    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69184225

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
47
41
60
46
53
58
36
12
27
23
54
22
4
31
40
35
26
48
55
49
13
14
50
9
57
52
17
25
6
11
32
61
56
2
33
15
43
42
45
5
39
3
24
59
7
18
10
8
21
34
29
44
51
16
30
19
38
20
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 -0.15
12 0.28
13 0.42
14 0.06
15 0.28
16 0.28
17 0.15
2 -0.36
20 0.15
21 0.15
3 -0.56
4 -0.57
5 0.08
6 0.09
7 0.08
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
041FAAE100000001

> <PUBCHEM_MMFF94_ENERGY>
59.9359

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18410855477355685721
11680986 33 18118970436322668779
11806522 49 18409448119815486422
12553582 1 18409719647775014403
12841375 25 18410572881582271909
14790565 3 17690846653017482600
15527383 91 18335999614041604593
15536298 74 18342454901904529529
167882 2 18046352096219715756
16945 1 18264190440711740145
20645477 70 18192134118221801095
20871999 31 18263075531383433165
21029758 11 18410011018034166904
21029758 27 18335708225853080287
221490 88 18191873533406946435
22213442 358 18411698772725197590
23352939 185 18342745104397373160
23402539 116 18337386050849261342
23532345 42 18340756096874368242
23557571 272 18128825153305942494
23559900 14 18340196496468196249
23566358 27 18122345937252030215
2748010 2 18265871623686427369
3071541 12 18265898136535298425
3071541 250 18410015450519673965
352729 6 17256513133454009961
532947 4 18123756610992733012
7364860 26 18340484594300333993

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
7.7
3.03
0.7
3.76
2.16
0.01
-5.17
-1.31
0.69
-0.25
0.05
-0.05
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.694

> <PUBCHEM_SHAPE_VOLUME>
179.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$