10878761
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
    3.9438   -0.2877   -0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    0.0056   -0.3968 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3204   -0.2039    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -0.4375   -0.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1877    0.1789   -1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -1.2355   -0.4487 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2892    0.4266   -1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    1.2790    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.0862    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -1.2758    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -0.0277    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -2.6022   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715    1.2282    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    2.6289   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -0.9789    1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    1.3881    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -1.0556    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    0.6538    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -1.4863   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    0.9797   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -0.7263   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826   -1.1130   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    0.1391   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    1.4957   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554   -1.3650    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055   -2.1580    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623    0.0408    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558   -0.1101    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -2.6394   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0679   -0.7871    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -0.8240    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -2.0368    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    2.0717   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    1.6078    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    1.6767    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703   -0.0635   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  1  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  6  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  6  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10878761

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
3
7
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
13 -0.29
14 0.14
2 0.14
32 0.15
42 0.4
8 -0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 15 16 hydrophobe
5 2 3 4 5 7 rings
6 2 6 8 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
00A5FF2900000002

>  <PUBCHEM_MMFF94_ENERGY>
48.3351

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 15410902842042671133
11132069 177 17989199352451848441
11578080 2 17751900648607014885
12119455 92 17060339583043919773
12251169 10 18413103978840157576
12382932 28 18411703196741979139
12423570 1 8019768999322349807
12633257 1 18131070424252341082
12932764 1 18187635908466728282
13024252 1 12540694774041726807
13172582 1 18340217370393960805
13538477 17 18187941619606338871
13581323 91 18409732845903072574
14787075 74 17469036022310563138
15076042 46 18263079924955635179
15219456 202 17560531607216360910
15375462 189 18040722510068095266
15375462 478 18040442074879593483
15775835 57 18410017597923928208
16945 1 18341041943663516838
17780758 139 17756675604716182546
17804303 29 18266748982547058942
18175812 5 17775290486059404012
18186145 218 13973963212073821944
19049666 15 17770511841163731478
19422 9 17749675073968607106
200 152 14634866457459059352
20361792 2 16298384669093332766
20510252 161 18272375226438026721
20525323 117 18130217263411372149
20528008 55 18343578560160073489
20645464 45 17703799106471808671
20653085 51 12391516411923431579
20871998 184 18411705370148366223
21421861 104 17184478053846307099
21486144 27 16989119859758033744
21501502 16 18129657654889908880
21524375 3 17759786066717714621
22112679 90 18263939893551740301
22445834 79 18040715852969104234
232386 152 18262248831772873127
23388829 49 17337296936921872789
23402539 116 18201993335824022311
23419403 2 17255918748344682405
23493267 7 17918001568122700178
23559900 14 18271537381561082366
23598294 1 18410011031008557946
25 1 14979962445190779752
27216 239 16844142723201134618
2748010 2 18124338033615766855
4072396 5 18336270051158001635
53812654 25 18335430113925394391
5706482 22 18195795293993556123
7097593 13 18263349305673998274
7364860 26 17695072098104188383
77492 1 17822585974601896551
81228 2 17914030230596619967
84936 31 14563971081397927774
90316 7 18335421249034410697

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.66
2.1
1.38
2.36
0.15
-0.22
-0.29
2.26
-1.16
-0.07
0.49
-0.12
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
661.356

>  <PUBCHEM_SHAPE_VOLUME>
188.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
