7616
 OpenBabel05082101303D

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0185   -0.5949   -0.3858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    0.8133   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -0.9408    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -0.9038    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    1.6949    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -0.6813   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -0.6058   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    3.1702    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -1.0127    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -0.9390    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    1.0859   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    1.0438   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -2.0188    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -0.4604    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -0.4129    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -1.9811    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    1.5146    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    1.5646    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    0.3688   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -1.2742   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -1.1759   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    0.4531   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    3.4580   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    3.3993   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    3.7873    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -2.0659    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -0.3987    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828   -0.8255   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -0.3491    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -1.9998    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236   -0.7211   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7616

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
14
13
3
8
11
10
5
9
2
12
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.81
2 0.27
3 0.27
4 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 10 hydrophobe
1 8 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00001DC000000007

>  <PUBCHEM_MMFF94_ENERGY>
8.966

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17762900274288984165
10130415 120 18333735736157624171
10219947 1 18272936046013880919
18410436 195 18341894125394496393
19021347 4 17474952021690954976
20671657 1 18052545662139857845
20711985 327 18343303699301259895
20871998 184 18129659682240949998
21040471 1 17547010732662771564
23402539 116 18271796904559386511
305870 269 17692530426478837289
3250762 1 17612882903421261891
58734985 188 18339923830426997256
58734987 33 18412545448307844201
58734987 43 18339082712626834371
58734987 51 18413110537307972505
68521 5 18337675208905104237
7364860 26 18052540160107215177
81228 2 18194979456044142448

>  <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.97
2.48
0.8
0.28
3.32
-0.03
-3.89
0.46
-0.19
0.29
0
0.01
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.115

>  <PUBCHEM_SHAPE_VOLUME>
133.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
