5362736
 OpenBabel05082101313D

 45 45  0  0  0  0  0  0  0  0999 V2000
   -1.9005   -1.5153    1.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    3.5614   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    2.6820   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    2.8831    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    1.9844    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    1.6294   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    1.2380   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435    1.0240    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    0.3872    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7588   -0.9004    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5708   -2.8645   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -1.7762   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -1.9351    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -2.3228   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    3.9700   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    4.4221    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    3.3154   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760    1.9316   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    3.6099    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    2.6310    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    1.2860    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    2.7251    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    0.8896   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    1.8747   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.9791   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    0.6175   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6223    0.9918    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    0.1275    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4306   -3.6577   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -3.3281    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274   -0.9597   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -1.3453   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110   -2.4302    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -3.0967   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
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 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362736

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
11 0.14
12 0.06
13 0.45
15 0.14
16 -0.29
17 -0.29
44 0.15
45 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0051D43000000001

>  <PUBCHEM_MMFF94_ENERGY>
7.7528

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18409735075133855296
11615756 56 18196087746674949919
12038231 1 17690561883815588876
12539773 59 17199123453995883335
12553582 1 18408609183674710853
13032168 30 15677189556412800545
13122387 1 18122061992357770696
13402501 40 17691689982777277140
1420 336 18264490585436513433
14251705 54 18409452483312459113
14251711 518 17690844887916642988
14251740 79 15966281236442097590
14251745 187 17764582119183799106
14251757 17 17840627801331766004
14931854 50 16249969121894297700
17093844 170 18049998887945815492
17859628 37 18412547582843416782
20621476 13 16753244615006021612
20621476 7 18340213981527711793
20765182 5 16468373878654531800
21141583 151 16469809191904108590
21249577 28 18194118744682374476
23590187 86 18054222133524560194
238 59 16677222199365909213
3524813 1 17984978198263616963
44154327 71 18339366373858034239
5282274 181 17909565959974158073
539174 4 17770259121051252635
58250162 1 18195818577001043212
59345606 82 17403174794527811565
7064713 232 18201996607929965961

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
5.58
4.67
1.09
0.77
1.76
0.13
-0.85
1.49
-0.57
-1.28
0.15
-0.23
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
651.369

>  <PUBCHEM_SHAPE_VOLUME>
210.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
