7153
 OpenBabel05082101303D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -4.6831   -0.3948    0.6620 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -0.0100   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985   -0.2741    0.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -1.9152    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    0.3949    0.1299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3398   -0.0850   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    1.0409   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -1.3066   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    1.6559   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606    0.9452    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    2.3568    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484   -1.4024   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -0.2764    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.7290    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    0.5488    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    1.4073   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    2.2418    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    2.2981   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -2.1874   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918    1.8207    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    3.1382    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    2.3925    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    2.6706   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -2.3609   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387   -1.0056    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7153

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.14
12 -0.15
13 0.18
14 0.66
19 0.15
2 -0.36
20 0.15
24 0.15
25 0.5
3 -0.65
4 -0.57
5 0.34
6 0.08
7 -0.14
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 14 anion
6 6 7 8 10 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00001BF100000010

>  <PUBCHEM_MMFF94_ENERGY>
46.0774

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.435

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409450310359466769
11132069 177 18131068234051037119
12251169 10 18343301474333938730
12382932 28 18342738545897733826
124424 183 18260264157951133991
13581323 91 18410576162699876727
13675066 3 18040999561829793147
14144814 61 18411980226427466866
15076042 46 18341895126026839884
15375462 189 18334573572507593563
15775835 57 18272375316473707360
16945 1 18340773628382250677
17804303 29 18198910201850723542
19026448 4 17022899090699682309
20510252 161 18058731295224386545
20559304 39 18410859858617999028
20645477 70 18334290985482746543
20871998 184 18272365317763488197
20871998 22 18339083675142834910
21119208 17 9007056876802126074
21267235 1 18410302410201250634
21501502 16 18054790852077892029
21501925 9 18410572885682073353
22445834 79 18335135354367235666
23402539 116 18130496471241423597
23463225 33 18411420604931197271
23552423 10 17906171007659938005
26918003 58 17967248715078550179
2748010 2 17693383239310903885
369184 2 18409445899359501557
42 15 18260551121468975995
7364860 26 18342179998860797476

>  <PUBCHEM_SHAPE_MULTIPOLES>
272.38
6.82
1.92
0.79
1.01
0.51
0.01
-1.69
-2.04
-0.58
0.06
-0.01
-0.06
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
555.036

>  <PUBCHEM_SHAPE_VOLUME>
160.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
