66093
 OpenBabel01122615033D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.5708   -1.8582    0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -0.2328    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.3945    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    0.8376    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -0.6540    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -0.1994    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3016    0.2185   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    1.1519    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -1.1493   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841    1.5768    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -0.7243   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    0.6389   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -0.8700    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301   -0.8848   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    1.0062    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    1.0254   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    1.4854   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    1.4725    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658    1.0019   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -0.4128    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289   -0.3957   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    1.9155    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -2.2146   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155    2.6380    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -1.4543   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    0.9697   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  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 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66093

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
3
37
7
27
32
18
29
36
16
9
31
19
5
28
10
2
17
6
12
23
34
15
30
13
33
25
21
26
35
20
8
11
22
4
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
11 -0.15
12 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.06
5 0.42
6 0.09
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001022D00000001

>  <PUBCHEM_MMFF94_ENERGY>
21.9289

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338233885392400696
11471102 20 18411136926747124452
12932764 1 17313371336210268723
13081056 2 18408322177228217165
13380535 76 18412826906120840990
13922767 16 18411697673171391360
14251717 144 18412544280140081983
14325111 11 18410575106385848235
14897335 6 18341328984954818186
14911166 2 18412554193299076302
15775835 57 18412545431154342125
17802600 8 18411132511531696441
17834072 33 18273208729872557607
18186145 218 18411415098862245221
20606313 2 18412544301435654796
20645477 70 18341614767662881951
212847 35 18335422361198597892
23402539 116 18131061645386705869
23402655 69 18272087197309391773
366044 4 18410292518970734787
4047638 21 18411702097251326848
449060 62 18411140242261559780
4990 188 17988932158120052015
522135 26 18409449167755747710
69090 78 18412541033292648703

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
8.62
1.46
0.61
9.81
0.1
0
-1.83
-0.12
-0.83
0
0
-0.01
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
486.915

>  <PUBCHEM_SHAPE_VOLUME>
141.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$