20268659
 OpenBabel05082101323D

 37 38  0  0  1  0  0  0  0  0999 V2000
    1.3369   -0.2637    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    0.7996   -0.6782 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3046   -0.5429   -0.0950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5388    0.5644   -1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882    1.8931    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157   -0.0661   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -1.3431    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -1.3713   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -1.1313    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -0.8252    0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2788   -1.5217   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    3.0082   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    2.4438    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -1.9414    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    0.2977    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053    1.1698   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -0.1366   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229    1.4538   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    1.4890    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -0.4987   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154    0.7010    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634   -2.1368    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -1.7859   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -1.5354    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915   -2.0754   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393    3.3924   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    2.7209   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    3.8546    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    2.5761   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    1.8481    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    3.4341    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -1.2885    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -2.6847    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652   -2.4753    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    1.0098   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    0.8597    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782   -0.0969   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  6  0  0  0
  3  1  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  1  0  0  0
 11 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 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20268659

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
15
8
16
11
13
14
1
9
10
3
7
12
2
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.42
11 -0.29
14 0.14
22 0.15
23 0.15
25 0.15
3 0.56
6 0.14
7 -0.29
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 5 12 13 hydrophobe
5 1 3 8 10 11 rings
6 2 3 4 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0135467300000008

>  <PUBCHEM_MMFF94_ENERGY>
33.8469

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.303

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17546452635890538873
108231 29 18261958569161427098
12423570 1 8813644457792648245
12532896 13 17834113044028001509
13024252 1 12685676376953255031
13764800 53 18193845846623537096
14787075 74 17825672424385393386
14817 1 7983688946242997677
15219456 202 18191296285443742289
15490181 7 17257932594191138725
16945 1 18041283149482202623
17844478 74 18343869896318600070
20510252 161 18334014960513436491
21061003 4 18343026622181169219
21501502 16 18126281935508059038
21524375 3 17116915816855068029
22802520 49 17842283566663412910
23402539 116 18195786519016888886
23419403 2 17899673928900144037
23526113 38 18265031597008307687
23557571 272 18335431166039849382
23559900 14 18189324694266986522
25610 171 18338783525305319610
2748010 2 18194945560162502125
3250762 1 17982182123272996982
430814 3 17110737669655748645
576247 118 18269014066509766543
5845 1 18191617235607327747
7364860 26 17907028622445146419
81228 2 18265906752329183137

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
4.28
2.77
1.17
1.24
2.11
-0.17
-1.93
0.66
-0.9
0.42
-0.23
-0.17
1.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
625.439

>  <PUBCHEM_SHAPE_VOLUME>
174.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
