38853
 OpenBabel05082101303D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -2.4911    1.9157    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    1.2025   -1.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    2.0310    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -0.1540   -0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -1.4101   -1.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -0.4762    0.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1993   -0.7272    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -0.5703    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -0.7603    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    0.9424   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352    0.6690    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -1.6692    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    0.8139    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -1.5244   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -0.2830   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525   -0.0484    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -1.7346    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094   -1.8025    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -0.5537   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171   -0.1253    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -1.3176   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -2.3710   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    1.5255    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -2.6421    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -2.3874   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    2.8114    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    1.9483    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -1.0148   -1.0105 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  6  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>
38853

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
3
7
6
10
4
8
5
9
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>
1

>  <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>
18

>  <PUBCHEM_CONFORMER_ID>
000097C500000003

>  <PUBCHEM_MMFF94_ENERGY>
32.7892

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17531241725770417733
10608611 8 18408602556555653177
11715629 250 18410285938990991056
12932764 1 18411696590908379978
13299463 15 18342175591643979715
13764800 53 16805886165659240813
13839132 238 17677044642498429199
14250199 8 18337388339586606981
15219456 202 18410290319799558872
15775835 57 18041843887585462581
16945 1 18271516533483956474
17802600 8 18334572451642337850
17844478 74 18261403264502785859
18186145 218 18130790083600546674
19973954 147 18410291385030628033
20361792 2 15410604891734781241
20653085 51 18411703158018630417
21501502 16 18188769440071806059
22802520 49 18335981956734769885
23402539 116 17895190056057966379
23402655 69 18340767053093333909
23557571 272 17896335781433588339
25 1 18263367984196416394
2748010 2 18409724092923442088
305870 269 16878778284279323186
549884 4 18264762169066546553

>  <PUBCHEM_SHAPE_MULTIPOLES>
280.23
5.91
1.83
1.06
0.94
0.4
-0.18
0.42
-0.65
0.06
-0.06
-0.48
0.07
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
584.229

>  <PUBCHEM_SHAPE_VOLUME>
159.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
