4138
  -OEChem-04192418043D

 28 28  0     1  0  0  0  0  0999 V2000
   -1.5310    1.0918    1.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    1.9338   -0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516    2.0229   -0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -0.1389    0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -0.6340   -0.7277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -0.4643   -0.0902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2067   -0.7447   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   -0.5789   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -1.4667    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415    0.9681    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    0.6563   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -1.6660   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.8092   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -1.5131    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -0.2755    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -1.7607   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -0.0795   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -2.4993    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -1.2900    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252   -1.4006    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622   -0.5314   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -1.5809   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    1.5036   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -2.6348   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -2.3667    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    2.0212    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    1.9469   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -0.9920    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4138

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
14
12
17
22
9
21
19
11
7
16
1
10
5
13
18
6
15
8
20
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 0.66
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
2 -0.57
21 0.36
22 0.36
23 0.15
24 0.15
25 0.15
26 0.5
27 0.45
28 0.45
3 -0.53
4 -0.53
5 -0.99
6 0.33
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 cation
1 5 donor
3 1 2 10 anion
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0000102A00000004

> <PUBCHEM_MMFF94_ENERGY>
32.1179

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 11743841412559972634
11471102 22 18113343007126124978
12162725 195 18410009939991925351
12251169 10 18261395524581295570
12382932 28 18335983060720732674
12696612 119 18335426746560284108
13764800 53 17345773892689172225
14144814 61 18408603638971690814
15375462 478 18343297080598381799
15775835 57 17846218843101094755
16945 1 18339369650791720998
17802600 8 18272361001310994336
18186145 218 14907915872323776676
192875 21 18337377322932176029
200 152 18341036506615124791
20525323 117 18131079233673298251
20559304 39 18343021107733090588
22802520 49 14906803101873676824
23402539 116 17059762390984141989
23557571 272 16773793718682625967
305870 269 18270681965678101990
81228 2 15503203476003313391

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
5.74
1.84
1.07
1.15
0.36
0.14
0.62
0.7
-0.01
0.13
-0.46
-0.02
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.695

> <PUBCHEM_SHAPE_VOLUME>
159.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$