13849
 OpenBabel05082101303D

 47 46  0  0  0  0  0  0  0  0999 V2000
    4.8419    2.2231    0.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.3989   -0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -2.9991   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -1.8432    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -3.1171    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289   -1.8162   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -1.8991    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199   -0.6847   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   -2.1039    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729    0.6829   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -0.9297    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512    1.8103    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -0.6325   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635    3.2038   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    0.4984   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150    3.4141    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    1.7938   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -2.8837   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -3.9419   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -0.9130   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -1.9333    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -4.0131    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -3.2750    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672   -1.7001   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -2.7705   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557   -0.9985    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -1.7424   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200   -0.8300    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3859   -0.7275   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -3.0167    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -2.2588    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089    0.7349    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926    0.8359   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.0448    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -1.1554    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8127    1.6617    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6380    1.7651   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -0.3405   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -1.5317   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    3.3898   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    3.9479    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295    0.2173   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    0.6811   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    3.1661    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    2.8080    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    4.4626    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    3.0630    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 47  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13849

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
8
2
4
23
6
21
24
30
19
11
29
3
17
5
7
9
13
20
15
31
26
10
25
18
27
12
22
16
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
15 0.06
17 0.66
2 -0.57
47 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 17 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000361900000008

>  <PUBCHEM_MMFF94_ENERGY>
3.1188

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18410576184391056310
10708813 3 18334582330009525533
11059048 146 17841443531058554225
12978246 48 18265895765871639289
14251757 17 17988079023144268440
14251764 38 18339079272648459939
14251764 75 18338249201299058553
15322535 138 18265320733869785076
17834072 32 18410577245337765815
20621476 13 17326888479091802021
21734292 116 18411699906791950505
21864079 5 18409727348524645539
245318 6 17823153352682613509
312425 83 17989211455796822662
325973 47 17111562290587449469
8199 26 18410011001234411055

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
12.1
4.96
0.89
1.79
1.53
0.02
9.74
-0.85
-2.43
0.53
0.52
-0.01
-1.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
617.177

>  <PUBCHEM_SHAPE_VOLUME>
214.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
