14344497
 OpenBabel05082101323D

 28 29  0  0  1  0  0  0  0  0999 V2000
    0.4523   -1.3888   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -1.3755    0.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    0.8811   -0.7378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2236   -0.4993   -1.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4597    1.4625    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367   -0.6927   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417   -0.0837    0.1191 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7503    0.5622   -0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9743    1.3583    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -0.8223    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -0.9453    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    1.5435    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    1.5823   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -0.7578   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    2.5173    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513    0.9587    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -1.7606   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -0.2150   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -0.0542   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    0.4574   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    1.7761    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    1.9766   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -1.0416    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -0.5136    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -1.9539    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.5613    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    1.5394    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    1.2770    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4 14  1  6  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  6  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14344497

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
4 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
00DAE1310000000A

>  <PUBCHEM_MMFF94_ENERGY>
20.1806

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.415

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15014257698893443799
12491281 212 16556807379563495912
13839132 238 15195302918646063243
15076042 46 18270686341985688209
15775835 57 17988647444743489081
16945 1 18191025805446146444
17841504 4 18335700486264153306
20511035 2 18339367353153029277
21922407 69 18272640268674423927
23236772 104 17700693136257305737
2748010 2 18341051839199926516
29004967 10 17749387100242264380
369184 2 18408037403542250917
5084963 1 16988565658457737711
528862 383 18336542819386891376

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.67
1.68
1.14
0.28
0.21
0.01
-0.01
1.01
0.42
0.28
-0.37
-0.25
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
486.191

>  <PUBCHEM_SHAPE_VOLUME>
135.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
