94568
  -OEChem-10101915463D

 33 32  0     0  0  0  0  0  0999 V2000
   -3.5810   -0.6481   -0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    1.4721    0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860   -0.0321    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    0.6173    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -0.3250   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -1.1175    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973    1.0207    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129   -0.6904   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    0.4411   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -0.4730   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673    0.2669   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471   -0.1000   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7792   -0.4320    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    1.0800    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    1.4400   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.8055   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -1.1163    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -0.7039    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -1.9480    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -1.5403    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    1.5186    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123    1.7918   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    0.5689    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -1.5661   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -1.0400   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    0.0175   -2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    0.9550    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    1.2224   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558   -1.2330    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -0.9739   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    0.6329   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7551    0.0396    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808   -1.1766    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  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  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94568

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
44
37
32
9
39
23
35
51
14
43
45
13
26
52
46
4
3
50
42
10
38
17
31
2
47
48
29
41
21
15
16
36
49
8
6
34
19
7
11
22
27
25
53
24
20
30
12
40
18
5
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
10 0.06
11 0.66
12 -0.07
13 -0.3
2 -0.57
31 0.15
32 0.15
33 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
4 3 6 7 8 hydrophobe
5 3 4 5 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001716800000001

> <PUBCHEM_MMFF94_ENERGY>
25.7608

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 15140685799485746889
114248 4 18334857233601539096
12916748 109 18409451379600686120
13073987 5 18261669286160941184
13533116 47 18113894927514184706
13955234 65 17561080303170579434
14123238 8 18131068246682757341
1420 363 18259991483135761067
14251718 22 16660367008323800723
17834072 33 15936416671080373783
17834076 25 16128658561230336752
190213 19 16660646245765046344
20281389 69 15482680048638041267
20645477 70 17632304428465596102
20767249 13 12540692630526030733
22485316 2 18187078472929698090
23402539 116 18413099572667766869
23557571 272 17917442977355752237
42 15 18335136479516583875
42788 4 18413107268748111437
522135 26 17675924287948156042
5374978 207 18273209798976639920
542803 24 16917068866863241625
57483677 66 17603581933004201939

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
13.45
1.07
0.9
8.58
0.12
0.06
-1.03
-1.29
-0.5
-0.11
-0.77
-0.22
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.67

> <PUBCHEM_SHAPE_VOLUME>
161.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$