18938
 OpenBabel05082101303D

 30 29  0  0  1  0  0  0  0  0999 V2000
    2.8310    0.7628    0.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -0.0729    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -0.7315    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -0.2294   -0.8573 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0101   -0.9128   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -1.0056    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    0.3434   -1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491    1.1982    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    1.2893   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -0.6415    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -1.8094    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -0.6496    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -0.4651   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -0.5599   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -1.9952   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -0.5234    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -1.3082    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -1.9153    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325    0.6037   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -0.4897   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    1.2175   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    1.5575    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    1.0048    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    2.0402    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    1.8623   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    1.6023   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    1.6500    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -1.0324    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -1.1077    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    0.9074    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  6  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18938

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
10
5
8
2
4
7
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
10 0.28
30 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 9 hydrophobe
4 2 3 4 5 hydrophobe
4 2 6 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000049FA00000009

>  <PUBCHEM_MMFF94_ENERGY>
35.7754

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.622

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18334295374601459466
11031198 65 11383843653331473311
12897270 3 11671784874988982578
12932764 1 17313116236553733558
14325111 11 12751233718577883694
14390081 3 17060336305804459858
15310529 11 17275388677079987855
16945 1 17846491556418322470
18511873 20 15720219579261725765
19973954 147 17703517579791992904
20653091 64 18041294260652293924
20715346 28 18408601452859724038
23552423 10 16154004550333970271
24536 1 18341065054972194453
29004967 10 18260830375831465606
3248919 1 18412826858796748246
369184 2 17703790293135607179
5084963 1 18040444308072826255
57812782 119 17822002146902275915

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.45
1.28
1.21
0.74
0.13
0.05
-0.87
0.82
-0.17
0.04
-0.09
0.22
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.715

>  <PUBCHEM_SHAPE_VOLUME>
128.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
