5755
 OpenBabel05082101303D

 54 57  0  0  1  0  0  0  0  0999 V2000
    3.0710    0.2316    1.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -2.2765   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -1.8552    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857    0.7128    1.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901    0.2949    1.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   -0.3036   -0.2208 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0065    0.9702   -0.0880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3900    0.8337   -0.7129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1528   -0.3335    0.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1808    0.2087    0.4376 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1375   -1.4391    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317    2.0787   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -1.6498    0.0320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6442   -0.4721   -0.4968 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3302    1.6543   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    2.1597   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -0.7029   -1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006    2.0370   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    0.9081   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -0.6406    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -0.9337   -1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -1.5083    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    1.1481    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175    0.0803    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788   -1.2755    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737    0.0727    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.1703    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972    0.6073   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.0308    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916   -1.2169    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -2.3740    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    3.0575   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    2.1533   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -2.3592    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    1.7516   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    2.3430    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    2.9400   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    2.4982    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -0.7059   -2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -0.0249   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -1.7108   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    1.8629   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    2.9926   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551   -2.0005   -2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938   -0.7868   -2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -0.3862   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056   -2.5286    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.7255    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -3.1102   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    2.1410    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    0.7944   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043   -0.6617   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619   -2.0668    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    0.0170    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 48  1  0  0  0  0
  2 13  1  0  0  0  0
  2 49  1  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  4 54  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  6  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  1  0  0  0
 10  1  1  1  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  1  0  0  0
 14 19  1  0  0  0  0
 14 21  1  6  0  0  0
 14 22  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5755

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.34
13 0.28
14 0.28
18 0.14
19 -0.28
2 -0.68
20 0.45
22 -0.29
23 -0.14
24 0.34
25 -0.14
26 0.54
3 -0.57
4 -0.68
47 0.15
48 0.4
49 0.4
5 -0.57
50 0.15
53 0.15
54 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
5 6 7 10 12 15 rings
6 14 19 22 23 25 26 rings
6 6 7 8 9 11 13 rings
6 8 9 14 16 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
0000167B00000002

>  <PUBCHEM_MMFF94_ENERGY>
87.9919

>  <PUBCHEM_FEATURE_SELFOVERLAP>
61.001

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187364341758433008
10675989 125 16748719046658629101
10906281 52 18263649627536603616
11089746 13 16630522925698932641
12035758 1 18412818097717663968
12236239 1 17775849020797124410
12403259 415 18342452626009816368
12403814 3 18412542124593877325
12422481 6 18339930316107149963
12553582 1 18187635912345139585
12596602 18 16950562177648239824
12633257 1 17917712435066547121
13140716 1 18191308379950283147
13224815 77 18261108595281014237
13583140 156 17168686605411415167
13675066 3 18341891896116338336
13782708 43 14057264356831757080
14178342 30 18192155897410355613
14223421 5 18261394378378844197
14341114 176 18336551533901785418
14849402 71 18116436036995458132
14955137 171 18411428297244316376
15196674 1 18335139821038258413
15209289 33 17967814954966422595
15788980 27 18040714762078929493
16945 1 18260821596791744727
1813 80 16950289489673171439
18769570 83 15123513566753827299
20028762 73 18338237197208695275
20261772 1 18411701002024129847
20739085 24 18260843630164306053
20775438 99 11751208257011140193
21033648 29 18130206195412974376
21267235 1 18259993664498982456
21637258 2 15647050495000779233
22182313 1 18268713809551270350
23402539 116 18272079518034278798
23559900 14 18266170635763512142
296302 2 16988841687500319486
350125 39 18335425677029602932
392239 28 18040726887204214411
4340502 62 16200441273240563759
465052 167 17968391116592531395
5104073 3 18338233894066680064
7495541 125 16877668984547673292

>  <PUBCHEM_SHAPE_MULTIPOLES>
505.72
11.63
2.12
1.4
2.31
0.34
-0.11
-0.24
5.54
-0.31
-0.44
-0.6
-0.22
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1096.047

>  <PUBCHEM_SHAPE_VOLUME>
272.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
