10020713
  -OEChem-06201303103D

 41 44  0     0  0  0  0  0  0999 V2000
    5.3617   -3.1209   -1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700    3.1295   -1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085    0.0333   -0.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    0.5395   -0.7276 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    1.3681    1.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    1.8194   -1.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -1.3490    1.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -3.4915    0.5725 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.9261   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242    1.3656    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    1.1105    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    0.1213   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    0.4231   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    0.9755   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -1.3263   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    0.0656   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    1.9565    1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    2.1262   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314    0.5980   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862   -1.7753   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    2.2446    2.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -1.2331    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063    1.9362    2.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -2.2903   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -2.5501    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -3.6025    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205    0.8065   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    0.2627   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -0.0085   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -1.9966   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -1.4616    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    2.1845    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9385   -1.1581   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -1.7214   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608    2.4230   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    2.7009    3.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    2.1539    3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -2.2439   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131   -3.6655   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -2.6398    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -4.5675    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 39  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 24  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10020713

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.68
11 0.11
12 0.26
13 -0.3
14 0.06
16 -0.01
17 -0.15
18 0.62
19 0.62
2 -0.57
20 0.28
21 -0.15
22 0.34
23 0.16
24 0.16
25 0.16
26 0.16
29 0.15
3 -0.57
32 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.4
4 0.05
40 0.15
41 0.15
5 -0.57
6 -0.49
7 -0.62
8 -0.62
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
5 4 9 10 11 13 rings
5 6 14 16 18 19 rings
6 5 10 11 17 21 23 rings
6 7 8 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0098E76900000001

> <PUBCHEM_MMFF94_ENERGY>
57.1127

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.091

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17833276320312712429
11578080 2 18126582325283826025
11582403 64 16544034275817246369
12293681 25 18268978968100574247
12363563 72 17560242414753105708
12549972 3 18201999945087757112
12553582 1 17607524932257390115
12788726 201 17533495883826882203
14022347 108 17605836048037303339
14251740 79 18193287299238486670
14856354 85 17321496826546995912
16752209 62 17605816231232324643
20600515 1 18116411813020985485
20642791 178 17247789655280299643
20832881 197 18059295340631799345
21344244 181 18341316891134899159
21781051 124 17749112180256189643
22112679 90 16951386862550015517
23184049 29 17247784570513781369
23419403 2 18130231574226584640
23526113 38 18201709674234386168
23557571 272 18191579963744080633
23559900 14 18408884061955889908
484985 159 17910705106040507446
57527295 17 17842540860758210117
58260988 647 17918277545810739327
70634741 139 18263384550861723990
81228 2 18190172589377219113
9709674 26 18337389451866981742

> <PUBCHEM_SHAPE_MULTIPOLES>
492.55
7.94
4.03
2.43
5.4
2.84
-1.25
5.51
4.15
-0.4
-1.11
1.38
-1.06
4.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1096.559

> <PUBCHEM_SHAPE_VOLUME>
262.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$