156391
 OpenBabel05082101313D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -4.7845   -0.1936   -0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -0.2776   -0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -1.7048    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238    0.6324    0.2311 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5857    0.2488    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    0.8801    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -0.4742   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    1.2251    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326   -1.0829   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124   -1.4436   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    1.6674   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    1.8496    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -0.8191   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719    0.1572   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.5778    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    1.4889    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0757   -1.5756   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    1.0700    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740    2.2636    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820   -1.9073   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -2.4859   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    2.0127   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034    1.2451   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    2.5585   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    2.8966    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -1.8700   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    2.2532    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676   -1.0636   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656   -1.6725   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341   -2.1869    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -1.9333   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  1  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
156391

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.66
16 -0.15
17 0.28
19 0.15
2 -0.65
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.57
4 0.2
5 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 15 anion
6 5 6 7 8 9 10 rings
6 6 7 12 13 14 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
000262E70000000B

>  <PUBCHEM_MMFF94_ENERGY>
68.5053

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.606

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341886351482500667
10616163 171 18412546534940442318
11806522 49 18410009953219751095
12032990 46 18341895181850748337
12107183 9 17760364388173907314
12236239 1 18260829289521166252
12403259 226 18411692162866046304
12403259 415 18343575235528884705
13167823 11 18410291397778529127
13288520 33 18343022177021724237
13690532 89 18410572894419727001
13760787 5 18335987540614338813
13862211 1 18341607144475674527
15196674 1 18411699885311748241
15536298 74 18341611534127169984
16945 1 18342167925127343193
17492 89 18339923697320707254
17802600 8 18412541007238001792
17804303 29 18272369776040014889
17834072 33 18334858346045535166
17862501 102 18410569561345796379
18186145 218 17458059378592288632
19422 9 18409731742075456536
200 152 18342171168297026605
20261772 1 17989202698448078823
20645477 70 18410294709725841718
21267235 1 18411708685536272374
21501502 16 18339364058960449505
221490 88 18119812671320736987
2297311 6 17988935452745284484
23402539 116 18341887494249600903
23463225 33 18409448046996149720
23557571 272 17775292637837947861
23559900 14 18340481265906479528
2871803 45 18335412478911126031
296302 2 8286200560978765225
3286 77 18201432588635364504
4214541 1 18410573950923867401
465052 167 18200317744317259215
474 4 17387139856831511500
4990 188 17989214732713969852
5104073 3 18413107242841223569
537710 114 18412829113607320120
69090 78 18131064948174442838
77779 3 18410012117556305128
8809292 202 18334296517558925019
9709674 26 18410581647452884602
9981440 41 17397267608790895296

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
9.58
1.85
0.69
0.23
0.18
0.03
-2.33
0.84
0.26
0
-0.19
0.06
-0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
718.328

>  <PUBCHEM_SHAPE_VOLUME>
182.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
