34752
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.9043    1.1118    0.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -1.0227   -0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -1.0432    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    0.2296    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668   -0.7450   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664    0.8897   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    0.1091    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.4132   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    0.0575   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -1.7577   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056   -1.5308    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099    0.9444    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656   -0.0380    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -1.2690   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    1.2818   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234    1.7329   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    0.1879   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    0.6281    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    1.4771   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   -0.1387   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    0.8932    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  3  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
34752

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
26
23
27
13
10
6
17
28
24
5
14
2
9
21
7
25
1
20
16
4
22
12
29
11
15
8
18
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
14 0.15
18 0.15
2 -0.57
21 0.5
3 0.14
5 -0.29
7 -0.29
8 0.2
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
3 1 2 9 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000087C000000017

>  <PUBCHEM_MMFF94_ENERGY>
4.6931

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17275105024523092657
12162725 195 17346602954194407393
124424 183 18343300340525863152
12897270 3 11023834950426206819
12932764 1 18200040654027072599
14325111 11 18411702101451439511
14390081 3 18131637785432489449
17834069 15 18260267404376788551
20281407 28 12396302582029048681
20651381 32 18201718440067302273
23402539 116 18410566276634714557
3248919 1 17676488409916082751

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
6.12
1.11
0.85
0.1
0.07
-0.01
-0.88
-0.64
-0.14
-0.01
-0.08
-0.1
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
318.823

>  <PUBCHEM_SHAPE_VOLUME>
110

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
