103402
 OpenBabel05082101313D

 38 38  0  0  1  0  0  0  0  0999 V2000
    0.1565    1.3167    0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -1.0280    0.1506 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3526    0.6844   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889   -1.5982   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -0.7514   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.4367    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -1.1791   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -1.6485    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632    1.4037   -1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    1.4871    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -0.4196    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247   -0.5507   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679    0.1787    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875    1.6683    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -1.4961   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594   -2.6611   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -1.1014    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -0.8403   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -2.2401   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   -0.7861   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972   -1.6739    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -1.0793    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -2.6795    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    2.4066   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    1.5099   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    0.8673   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    1.0204    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    1.5684    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    2.5012    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -0.7815    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    0.6445    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018   -0.1543   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -1.6098   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    0.0332   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424   -0.2483    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    1.8818    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    2.1887    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    2.0983   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103402

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
26
17
18
29
16
15
24
31
21
1
12
28
13
23
14
20
19
9
30
6
22
2
25
3
8
4
27
7
11
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
3 0.06
6 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
3 3 9 10 hydrophobe
4 7 11 12 13 hydrophobe
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000193EA00000011

>  <PUBCHEM_MMFF94_ENERGY>
33.0831

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18334295340289122413
10608611 8 18341610434457117681
10980938 120 18411418401850461623
11031198 65 18340494455603131567
11471102 20 18342454824605511807
11715629 250 18343576361258260733
11769659 78 9871755671858183207
12654215 9 18273495680357719856
12932764 1 16630232684978989183
13571099 52 18269833293156819202
13705890 14 15339123471706866444
14350558 41 9151165476646024027
14415576 193 18411985741197065247
15061688 2 17773024483427324088
15775835 57 18341894116978472837
16945 1 18198067069468149794
170605 34 18408602573972814691
177051 138 7925912586668231525
18186145 218 18187082836664054167
201361 129 18187364268938914339
20233049 118 18272646814368308289
20645477 70 17703795799178394135
20820808 20 18334016111580346674
21503847 285 18041567931747346029
21524375 3 18189327034243096663
231179 274 18040705944796018061
23402539 116 17774993626953074124
23402655 69 18202563956325484805
23493267 7 17823710857028803472
23559900 14 18058736944098287204
25 1 18335142007213392398
2748010 2 18054807336220682126
276578 36 17530962479639146754
4047638 21 18409168817976221967
474 4 18113340846731298885
528886 8 18131345358189252406
6333272 397 17822299045264750099
633830 44 18187367627466222303
76465 3 11527679522298817541
7832392 63 18272929444796417853
94968 8 10592046877196081308

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.72
1.9
1.14
7.71
0.13
-0.05
2.95
0.43
-0.5
-0.15
-0.58
-0.02
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
558.633

>  <PUBCHEM_SHAPE_VOLUME>
172.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
