9024
  -OEChem-10261502153D

 30 30  0     0  0  0  0  0  0999 V2000
   -2.4469   -0.7440   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    1.5546    0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880   -0.6458   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -0.0145    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -2.0713   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    0.1646   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    0.0915    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.9544    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    1.2327   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    0.4410    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -0.8563    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    1.3308   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    0.2862   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709    0.1849    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -0.5972    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    0.9862    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -2.5892   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -2.6644    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -2.0998   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    1.2431   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -0.1378   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    0.0119   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -1.8462    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    2.0535   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -1.6688    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    2.2206   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    0.3627   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -0.4306    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246   -0.3074   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588    1.1373    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  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
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9024

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 0.06
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.28
4 0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000234000000002

> <PUBCHEM_MMFF94_ENERGY>
39.6942

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18341902882964766159
10922523 26 18130224861393128670
10980938 120 18334012787539371136
11062470 55 12247678270633915409
11471102 20 18186796981047294888
12173636 292 18342733056924066637
12251169 10 18260550021883449659
124424 183 15410897362249859950
12500047 106 15841544198044586236
12932764 1 17676471861755179370
13538477 17 18270958050238422658
13581323 91 17846493733824290712
13675066 3 18059851740607113578
14144814 61 18411696591018876928
14943859 89 17775567546057576211
15207287 21 13973969787821921468
15309172 13 18335134280609561255
15342168 16 17242465051369789204
15375358 24 14620789414557703282
15775835 57 18409171042827251604
15852999 172 14045740443542339580
16945 1 18187909669608432758
17844478 74 17022899034390451316
18186145 218 18260261958632583238
18511873 20 18272649043461440658
19422 9 18335419101349984250
20233049 118 17989485204158665072
20279233 1 14620796024533366892
20645476 183 18272653488652547342
20645477 56 18272647995637276064
20711983 171 18272371988011203005
21524375 3 18130787845870058823
23402539 116 17489582346933064529
23463225 33 18338796719524032378
2748010 2 17689133631560447886
276578 36 17846785070156981571
296302 2 14117509969897088506
474 4 17752206338704356732
74978 22 18058441165977978456
81228 2 17626641045586497439
81539 233 18130228138685537519
9939556 21 18340202007306557534

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.05
1.5
1.06
1.58
0.26
-0.33
-1.39
1.46
-0.21
-0.2
0.28
0.07
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.508

> <PUBCHEM_SHAPE_VOLUME>
159.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$