31227
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.5231   -1.8646   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    0.5398   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -0.6673   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -0.7018    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    1.8393   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    0.5231    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -1.9482    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -0.7387    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    0.4010    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -0.7681   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406    1.5256    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316    0.3566   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    1.5034   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    0.5009   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -1.5965   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -0.6743   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -0.7173    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    0.1986   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    2.6914   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    2.0265    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    1.8347   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    0.6653    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502    1.3281    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -0.4246    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247   -2.0419    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -2.8645    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    0.4293    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   -1.6552   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    2.4170    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    0.3396   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    2.3787   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31227

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
6
7
4
11
10
5
13
2
14
3
15
18
12
16
17
9
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
4 0.28
7 0.42
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 5 6 hydrophobe
6 8 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000079FB00000006

>  <PUBCHEM_MMFF94_ENERGY>
33.4108

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11615756 56 18114177514834703268
12162725 195 18409449223764389444
13618510 140 18336273413526985876
13764800 53 18262534661714631307
15276787 5 15213016029399661582
15775835 57 18040715861669756484
18186145 218 18341342088963432902
18522851 12 9583527537721870716
19107657 47 17095512998597352484
192875 21 18339067285368473692
19766037 51 11455882598458008188
20281407 28 10015866470287714286
20300324 65 17918268774859292245
20361792 2 11311765159798294331
20653085 51 18269567048012996215
20871999 31 17417511602127010359
21524375 3 18334573533858435186
22169311 14 14201398278800498860
22749437 52 18411418453432669932
23402539 116 18270386304213227886
23557571 272 17631731689564262454
305870 269 18187927235977532178
4028521 119 18343017774590789516
449060 23 8718825396901756984
526903 126 18272086119251657489
83771 10 10303812098697570894

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.76
1.96
1.08
4.08
0.12
-0.07
-2.93
0.68
-0.27
-0.05
-0.07
-0.14
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
520.228

>  <PUBCHEM_SHAPE_VOLUME>
156.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
