111351
 OpenBabel05082101313D

 36 37  0  0  1  0  0  0  0  0999 V2000
    1.1361    1.4922    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    0.8246   -0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -1.3196    0.4462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9257   -1.1613   -1.1517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2916   -2.2782   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -0.6940   -0.7494 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3173   -0.5498   -1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -0.3309    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -0.2385   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -2.0066    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750    0.6105   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    0.3774    2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    0.5569   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    1.1897   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    0.7404    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    2.7871    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -1.4979   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -2.8028    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -3.0176   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -1.3831   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.1490   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    0.4797   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -2.7921    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -1.2969    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -2.4740    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   -0.2758    3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    1.2968    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195    0.6629    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    1.7951   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    1.8530   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    0.4300   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131    1.3515    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    0.2756    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    3.3899    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    3.2739   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    2.7042    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  6  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111351

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
11 0.66
12 0.14
13 -0.14
14 0.14
15 -0.3
16 0.28
2 -0.57
3 0.14
32 0.15
33 0.15
4 0.14
6 0.06
8 -0.28
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001B2F700000006

>  <PUBCHEM_MMFF94_ENERGY>
63.3612

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18408606967471137878
10948715 1 18335710463241112076
12326174 3 18192727651888198851
12423570 1 13938330385117232218
12808571 1 17988653973452286575
13024252 1 17179949147991273870
14142880 1 16833211576256530225
144361 1 17056701182939916081
14713566 1 17988932197028101282
14817 1 17111069000734261018
15557651 10 17613210377534291247
15775835 57 18336274508448071789
16945 1 18055076724695211326
20473742 2 17897145949588275767
20653085 51 18127704918133922020
21524375 3 18337113483017070012
23419403 2 16819470670111316878
23559900 14 15482674555490712502
25 1 18411430522179781188
2748010 2 17770509938699226820
305870 269 18187353337956904506
353137 74 17559974137794235609
430814 3 18342455975872979361
4369600 1 16988838363211456715
528886 8 17561093483512302015
5845 1 16164417166098968442
63268167 104 18341905081977277372
81228 2 17469890346792289395

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
3.77
2.28
1.72
1.83
0.56
-0.35
1.88
0.33
-1.29
-0.21
0.26
-0.19
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
677.577

>  <PUBCHEM_SHAPE_VOLUME>
182.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
