7129
 OpenBabel05082101303D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.7125   -0.8347    0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -0.6348    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    0.7679    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -1.1585    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -0.3116    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    1.6055    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    1.0678    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -1.4724   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    1.2917   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.9348   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    0.4446   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080   -0.0467    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349    0.2158   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -2.2350    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180    2.6864    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903    1.7710    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -2.5535   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    2.3668   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -1.5936   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.8624   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -0.6554    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9562    0.8603    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657    0.6156   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513    0.9413   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -0.7075   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7129

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.28
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
4 -0.15
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 6 7 rings
6 2 3 8 9 10 11 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>
00001BD900000003

>  <PUBCHEM_MMFF94_ENERGY>
45.2512

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18273501173415208558
10608611 8 18261391178201291445
11206711 2 18264777570866918460
11401426 45 18342449352838282080
11471102 20 18410854369290910228
12032990 46 18410584988889539515
12654215 9 18334005090799844596
12932764 1 17203608185720873497
13296908 3 18334862735729042987
13380535 76 18410577314184044594
13571099 22 18410012134714951942
14144814 61 18413395319156202770
14251717 144 18343016700796166014
14325111 11 18410579495610465705
14576447 43 17987222499491762535
14617773 55 17917163688401097697
14911166 2 18409732858919830462
14993402 34 17918272073483853119
15219456 202 18260829319285295989
16945 1 18412553132146741928
17844478 74 17968105239295499585
18186145 218 18113338583246454483
19026448 5 16128664058508855498
193761 8 17762060938884191138
200 152 18131627863715124813
20201158 50 18409450280041670002
20645477 70 18411702058365064919
21501502 16 18268718199229561304
21501925 9 18338791222430130370
23402539 116 18131346384622859972
23402655 69 18341890762545958141
23463225 33 18410299090381129666
23559900 14 18408324380968387674
25 1 18187920634802325271
2748010 2 17907866445883833440
3071541 158 18187367678710736133
528886 8 18412544353254739962
57096353 35 18342746229763129228
581208 293 18272083928997430992
63268167 104 18412830217471645433
77492 1 17489874847095741555

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.28
1.52
0.83
2.51
0.14
0.19
-0.5
1.45
-0.7
-0.09
0.58
0.02
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
564.78

>  <PUBCHEM_SHAPE_VOLUME>
145.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
