21100
  -OEChem-04262407483D

 29 29  0     1  0  0  0  0  0999 V2000
    2.0858   -0.7597    1.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    1.6098    0.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858   -0.5300   -0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    0.2279   -0.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.8172    0.3116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3230   -0.7383    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.3217   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717    0.4096    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.8124   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    0.4833    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -1.7388   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -0.5909   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    1.2954   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    2.6397   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -1.7820   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    1.2919   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    0.2911   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    1.2493    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -2.7136   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243   -0.6740   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -2.5827   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.7873    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    2.2801   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    1.2415   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592    1.2080   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -1.3618   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061    2.2744   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    3.0090   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    3.4655    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21100

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
23
18
21
20
29
6
35
19
31
7
5
30
15
33
3
9
24
17
25
27
11
28
12
32
4
16
22
2
14
8
13
10
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.08
11 -0.15
12 0.08
13 0.27
14 0.28
18 0.15
19 0.15
2 -0.36
20 0.36
21 0.15
22 0.4
26 0.45
3 -0.53
4 -0.9
5 0.42
6 -0.14
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000526C00000001

> <PUBCHEM_MMFF94_ENERGY>
40.6447

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18201705246402555277
12138202 97 17846215523001736918
12186901 62 18202852049545949476
12346645 44 18260550030652647794
12932764 1 17274811454781677238
13380535 21 17915185620191612643
13538477 17 18263069050062025234
14123260 362 17969239982767027388
15669948 3 18342166795524895406
15775835 57 18335707100403155480
16945 1 18272074024829492955
17134986 127 17979359659570293805
17834072 32 18265336109942232837
18186145 218 17916036680777502308
201361 129 18040998393609342330
20510252 161 18273218581947389857
20645476 183 18260823860255847063
20645477 56 18201163230151409024
20871999 31 18131914866425788053
21501502 16 18198339559505431831
22926399 37 17968373549822927925
23236772 104 18187085065656882027
23402539 116 18271802479569140967
23557571 272 17989220256358709316
23559900 14 17774724161390725286
23598291 2 18115298956786791714
2748010 2 17985266270879812815
4175511 318 17917997208614753004
474 4 17604435223131870228
53812653 8 18411134736271813307
77492 1 18187635908430039138
88987 49 18200574943985513762
9981440 41 17326053353261997784

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
6.81
2.1
0.96
6.77
0.95
0.23
2.99
-1.67
-1.66
-0.32
0.44
-0.09
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.875

> <PUBCHEM_SHAPE_VOLUME>
156.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$