74900
  -OEChem-06181322133D

 30 29  0     0  0  0  0  0  0999 V2000
    2.2742    0.4066   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    0.2227   -0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    1.2785    1.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.1780    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    0.2295   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -1.2872   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.7074    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    0.6120    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -2.1120    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    0.8078   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    0.5183    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282    0.4046   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929    0.0269   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -2.9932    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.7631   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -1.5239   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.6001   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -2.0006    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    1.8947    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    0.3162    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385    0.0149    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260    1.6005    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161    0.6961   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164   -0.6782   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    0.8740   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7937    0.2366   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    0.5080   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956   -1.0513   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -3.5682    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -3.1547    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74900

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
40
75
30
15
66
82
14
39
55
76
59
79
46
72
64
13
58
17
18
27
78
3
49
60
81
10
73
69
62
48
23
65
2
63
83
4
57
42
24
26
43
67
53
11
70
19
9
33
51
74
38
71
37
32
25
61
36
77
52
34
6
45
47
28
54
21
41
22
5
20
8
80
31
29
35
50
68
16
12
7
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.28
11 0.28
14 -0.3
18 0.15
2 -0.43
29 0.15
3 -0.57
30 0.15
4 -0.57
5 0.12
6 0.14
7 0.66
8 0.66
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 anion

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001249400000001

> <PUBCHEM_MMFF94_ENERGY>
12.2203

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 11743843546937075517
10922049 32 18335988643956820679
12119455 92 17603581941414457060
12592029 89 18040431058309838458
14251717 144 18263638485368525699
14911166 2 18272654571131966468
14993402 34 18261114101318564900
15048467 5 13262397773731713756
15775835 57 18410854364937914247
15852999 172 17748835102793142739
16945 1 17775012309628080604
18186145 218 18271231820334188581
187816 3 18272938236610537220
19021347 11 18409445847651264227
200 152 13686307863518928676
20645476 183 18041284382433254454
20645477 56 18188772881068818356
20645477 70 18266167341550048047
20871999 31 18191592067299251790
21501502 16 18122340177811850585
21524375 3 18413392042206964660
22713019 99 17918277571052567428
23402539 116 17489588943739184796
23419403 2 16985187074148572883
23526113 38 18059868246546077614
23557571 272 16950002518072037229
23559900 14 18272373127021905892
3071541 37 18261390005569659615
3250762 1 17392463412316471284
366044 4 18335139816933052190
3759504 43 18041283274073391574
449060 50 13840263693089429981
528862 383 18115300069151835298
633830 44 18272925063877457149
7495541 125 12247102182924233509
81228 2 17615676771120496643
81539 233 17967809418722137191

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
7.25
2.1
1.1
1.8
2.58
0.12
-3.08
-3.01
-0.91
0.7
-0.04
-0.14
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.971

> <PUBCHEM_SHAPE_VOLUME>
162.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$