2314
 OpenBabel05082101303D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.1269    1.0869   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -0.3299    0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    0.2261   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606    0.1954   -0.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    1.1172    0.7177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728    0.9680   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -0.1409   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -0.9497    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    2.0351    1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    1.1740   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -0.5742   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -2.2367    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -1.8740   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -2.7004    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    0.4908   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573    1.5124    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737    1.9890    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    3.0392    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    1.8836    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938    1.0961   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    0.4063   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    2.1459   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -2.8707    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -2.2664   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -3.7093    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873    1.3597    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    2.5936    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    1.2610    2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4051    1.0047    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2314

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
9
18
22
17
11
2
15
20
25
12
19
10
16
7
4
3
23
26
8
6
24
5
13
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.78
16 0.3
2 -0.36
23 0.15
24 0.15
25 0.15
26 0.37
3 -0.23
4 -0.57
5 -0.73
6 0.56
7 0.08
8 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 donor
3 6 9 10 hydrophobe
5 1 2 6 7 8 rings
6 7 8 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000090A00000009

>  <PUBCHEM_MMFF94_ENERGY>
48.6234

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.674

>  <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18334571304738363813
11471102 22 17969223335019944619
12202030 40 12613847520342259088
12491281 212 18341618139227520234
13140716 1 18261659446380466010
13380535 21 18261682553278060006
13764800 53 18266177425241423035
14787075 74 17911227640503933263
15309172 13 18187089472272358509
15775835 57 18335699463840345261
16945 1 18189610545166369302
17357990 137 17773597113809535075
1741750 31 18267022941541751296
18186145 218 18343302569529864100
201361 129 18269282265811117673
20510252 161 17833267897522148114
20653085 51 17489599977530922673
20671657 1 18412258407212085006
21041028 32 17692259534174657818
21501502 16 18261384620150357182
21524375 3 18411978070174718238
2334 1 18189609613290386846
23419403 2 13348065040872503726
23557571 272 17697312176883330150
23559900 14 18340211899545103572
25 1 18341344326841672308
2748010 2 18261108621009022766
276578 36 18336839618817431128
458136 41 18261973854870820978
7364860 26 18340758235467823278
77492 1 18059000684442414935
81228 2 17757271848554578282

>  <PUBCHEM_SHAPE_MULTIPOLES>
300.81
5.61
2.5
1.22
2.24
1.32
0.12
-4.07
0.06
-0.45
0.9
0.38
-0.45
-0.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.365

>  <PUBCHEM_SHAPE_VOLUME>
168.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
