6438070
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
    1.3065    0.7383    0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    1.9369   -0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -0.5575    1.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7836   -1.5317   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -1.5902   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -0.3418    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -0.2119   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.8916   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    0.1838    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -0.4678    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318    0.0514   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565    0.8991   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -0.9399    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.2161   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -2.5269    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -2.3024   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -1.9442    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234    0.3941    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -1.2785    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    0.0490   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -0.2240   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    1.1514    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -1.4281    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    0.6477   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468   -0.7959   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658    1.7767    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3103    1.2519   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672    0.3231    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6438070

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
10
25
47
5
11
6
43
13
49
48
15
45
24
16
3
31
42
33
17
7
35
9
14
34
12
2
41
20
4
8
28
29
22
44
37
30
32
39
21
36
40
23
26
19
38
27
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 0.14
2 -0.57
22 0.15
23 0.15
3 0.28
6 0.14
7 0.06
8 0.66
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
6 1 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00623CB60000000A

>  <PUBCHEM_MMFF94_ENERGY>
11.5319

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 16845575305822643577
11086676 242 12396566456177098142
11715629 250 17895183377721035269
12006461 19 11527953382588642965
12251169 10 11025803110610252785
12616999 72 18131343133654558751
12897270 3 18341898506229327467
13571099 52 17894910779945801010
13764800 53 16226345737179039841
15061688 2 18264765639864702752
15775835 57 14490485200164137399
17357990 137 14707216525690004502
177051 138 11312051067740241597
18186145 218 17822291241440944639
20281407 28 12967142600589113921
20361792 2 15339112438389589601
20645477 70 18131073705945211935
20671657 53 18055640520810028614
20711985 344 15410351965722276523
20767249 442 16225769601491214991
20820808 20 18413386557380824779
20871998 22 12895075102172108643
21119208 17 18202284675892257855
21947302 44 18333453140289193306
22169311 14 9151185263634222863
230 275 16226042258715509007
23402539 116 18337943593201246244
23402655 69 18272374148390549253
23557571 272 17822588208222403803
23598291 2 17558853709501569976
251288 83 11167641180045481933
276578 36 15791731884209477707
449060 23 14189586242663423035
522135 26 17988920038365881543
5374978 207 12324244919756934597
8030462 33 17489591155931841171
94968 8 15482664719350836437

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.71
1.49
1.24
7.49
0.17
-0.2
2.25
2.79
-1.38
0.16
0.03
-0.15
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
458.52

>  <PUBCHEM_SHAPE_VOLUME>
141.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
