89472
  -OEChem-09032120513D

 33 34  0     1  0  0  0  0  0999 V2000
   -0.8043   -2.7982   -0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -1.2127   -2.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036    2.4909   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    2.5923    0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -1.6905    0.9609 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7015   -0.5655    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -1.7645    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -3.0177    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -0.6365    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430    0.4602    1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -0.5971   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -0.3974   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.2094    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    1.4938    0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    0.4363   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    1.4818   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491    0.6875   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    1.2944    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931    1.5335    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -1.5337    2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -2.9493    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -3.8184    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -3.3299   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    0.4789    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -1.3998   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    0.0449    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    2.3050    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    0.4162   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954    0.8685   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952    1.9467    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -1.8535   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    2.3219   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    2.6066   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  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 20  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89472

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.53
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.45
33 0.45
4 -0.53
5 0.2
6 -0.14
7 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 8 hydrophobe
6 6 10 11 14 15 16 rings
6 9 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
66

> <PUBCHEM_CONFORMER_ID>
00015D8000000001

> <PUBCHEM_MMFF94_ENERGY>
56.1911

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17682160704625693978
10498660 4 18408887338842148941
10618630 7 9655579599609676376
11370993 144 13119373305944936620
11640471 11 18335125514533584026
12173636 292 18336273456180947823
12202030 40 13973381613441077191
12363563 72 11383839233836752956
12633257 1 15213311849493885693
12788726 201 17975125753882791915
128993 33 18410584958803727772
13134695 92 17682672926741864770
13294875 104 18341887460069295314
13464514 151 18340776974805365318
13693222 7 18334290963643731202
13764800 53 18261962962912866987
13965767 371 17894903010624827940
14123255 52 18335991912485176008
14142880 1 18042405897041279605
14251764 38 17910387622163872384
14955137 171 18051698741639237138
15342168 16 18259705584221676181
15534591 1 18341619234607814879
15775835 57 18339923723153080457
16945 1 18127399270859918394
17134986 127 18338242565605493996
17357990 137 17771349669092818027
17492 54 15686122963443986796
17980427 23 17698404838012311346
1813 80 17619068326696327662
18981168 100 18186813482021794754
19765921 60 18413668019530643043
20291156 8 9799693696748112212
20510252 161 17975135658203697698
20645476 183 18200305512292500743
20671657 1 18335419011261283018
21041028 32 17539405423613221642
21475661 188 17100015322957806869
21524375 3 18408321085958409874
21713013 43 16127813118060815861
21864079 5 18334862722675699676
2255824 54 18192427476603061946
23419403 2 17045772148902956354
23557571 272 17907866445973816150
23558518 356 18335690625167837891
25 1 18336275548104366498
2637199 183 17914918468635480617
350125 39 18334022704450832410
3797600 57 15938984039131424132
474 4 18261387828036921881
5262128 65 16558751243017458288
526903 126 18198898304511745361
6442390 28 18118429395029449987
81228 2 17613736120513556074
8988823 20 13407659791654527949
9981440 41 18267568290640235594

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
6.53
2.92
1.48
0.5
0.95
-0.2
-5.82
-1.29
-0.72
0.22
0.07
0.05
-1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.605

> <PUBCHEM_SHAPE_VOLUME>
201.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$