25162920
  -OEChem-04262407563D

 38 38  0     1  0  0  0  0  0999 V2000
    0.2190   -0.9230    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    2.1810    0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.4778    1.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -1.2434   -1.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -0.7381   -1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    2.9877   -1.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -2.8570   -0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932   -1.7094   -0.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -3.2414    0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    1.4961    0.3070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2966    0.3528   -0.1983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0633    1.2717   -0.0878 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5087   -0.1447    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    0.4465    0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5346   -1.1833   -0.2732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6102   -0.7122   -0.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1357    2.7996   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -2.5306    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -0.5947    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915    3.8647    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    1.5655    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    0.3750   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    1.4530   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -0.3006   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772   -0.2248    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.3924    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114   -1.6735    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    2.0168    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253    0.3137   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.5961    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    4.1307    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    3.5024    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    4.7556    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    0.7222    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -0.6415   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -1.4875   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467   -3.7351    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7119   -1.6067    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8 19  1  0  0  0  0
  8 38  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25162920

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 0.06
11 0.28
12 0.28
14 0.28
15 0.62
16 0.28
17 0.45
18 0.66
19 0.28
2 -0.68
20 0.06
28 0.4
3 -0.68
34 0.4
35 0.4
36 0.4
37 0.5
38 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.65
8 -0.68
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
3 7 9 18 anion
6 1 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
3

> <PUBCHEM_CONFORMER_ID>
017FF4A800000001

> <PUBCHEM_MMFF94_ENERGY>
43.8158

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.329

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122902307136270773
10967382 1 18338516455643664202
1100329 8 17907575088383008368
11321824 6 17401763025761170466
116883 192 18125154936015885189
12553582 1 18193564371831936571
13083527 12 18336809919450947570
13140716 1 18268429032071860169
13836976 161 18048876591853644479
14178342 30 18126835225990374171
14787075 74 18334584495432911954
14790565 3 18193566794067430036
15042514 8 17329429445846793450
16945 1 18197201753753871021
20645477 70 18342172285205386415
21501502 16 18048605824309751084
2255824 54 18194403518383814077
23184049 29 18121777227562822346
2334 1 18411139121454411085
23419403 2 17099980250259628586
23526113 38 17748829630957035993
23557571 272 17625256408470747358
23598288 3 17469624913624288170
23598291 2 18128839494101335187
23728640 28 16750424376413291899
257057 1 18265328400343431051
2748010 2 18337946801241181589
3060560 45 18193835070534793388
3250762 1 18122047729114811312
54173680 148 17762336916503352786
6443956 14 18410294731026734597
7364860 26 18268995465301864993
81228 2 18045222630846263825
8272917 22 18339087115627721767

> <PUBCHEM_SHAPE_MULTIPOLES>
358.77
5.32
4.18
1.13
5.78
1.95
0.19
-4.15
-0.09
-2.27
-0.32
0.19
0.11
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.392

> <PUBCHEM_SHAPE_VOLUME>
204.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$