8357
  -OEChem-04262405383D

 27 27  0     0  0  0  0  0  0999 V2000
    2.6368    0.1572   -0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    2.4055   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   -2.3406   -0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    0.7481   -0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -1.3269    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847    0.0350   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    1.1693   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -1.2247   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815   -0.2161   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    1.0437    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -1.3503   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -0.3478    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    0.7334    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    3.5122    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -2.9981    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    1.8965    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -2.3363   -0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    0.2559    0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    0.5702    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    1.8024    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    3.4541    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118    3.6318   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    4.4137    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062   -3.3502    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -2.3290    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280   -3.8623    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623    0.6497   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8357

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
4
6
2
3
7
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.63
13 0.28
14 0.28
15 0.28
16 0.15
17 0.15
2 -0.36
27 0.5
3 -0.36
4 -0.65
5 -0.57
6 0.08
7 0.08
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 12 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000020A500000005

> <PUBCHEM_MMFF94_ENERGY>
72.3831

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.59

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18267025144606623799
10967382 1 18411419535378838973
10980938 120 18411984658707356199
13140716 1 18051133889046153059
13380536 305 18123481723872946612
161256 15 18198911318584243206
16945 1 18339364162023697415
193761 8 17979073778194468516
20511035 2 17682970142683544060
20588541 1 18334579052975442879
20645476 183 17680724910265238572
20711985 365 17904763280393744541
21501502 16 17979077085335000212
21524375 3 17767688617499970261
21650355 55 17036676770154904474
2334 1 17691688204787371663
23419403 2 15955465525379719192
23463225 33 18408318882908867946
23557571 272 17336471835599147974
23559900 14 16686259068920259086
2748010 2 18268431230825915021
3250762 1 17980190886487885608
34934 24 18340478989578716991
53812653 166 18342453759448399601
589210 1 17907015080386868768
7364860 26 18412266155248483103
81228 2 17619355307693562899

> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
4.61
3.35
0.72
2.56
1.15
-0.04
-1.07
-0.67
-1.66
-0.37
-0.13
-0.12
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.297

> <PUBCHEM_SHAPE_VOLUME>
160.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$