61016
  -OEChem-04242400303D

 26 25  0     1  0  0  0  0  0999 V2000
    2.7710    1.6373    0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -0.4296    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910   -0.6861   -0.2367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2331    0.3561   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -1.5455    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.5305    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431    0.0345    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    0.5936   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531    0.2798    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -0.7706   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.1157    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229   -1.3935    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -1.2037   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    1.3571   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -0.1360   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666   -1.7352    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -1.0508    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -2.5127    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    1.1141    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.5151   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198    0.8174    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751   -0.6716    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    0.8755    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -0.2395   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -0.9841   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -1.7356   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61016

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
19 0.15
20 0.06
3 0.06
4 0.14
6 -0.29
7 -0.28
8 0.45
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000EE5800000002

> <PUBCHEM_MMFF94_ENERGY>
8.3978

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16200144409137399183
12932764 1 18411982451088748517
13296908 3 17240482490059763031
14325111 11 18408605863827871755
18186145 218 17095521756046147033
190213 19 17346600763818971997
19422 9 18201999936793415983
20279233 1 17095237034126986075
20645477 70 18261103037599030183
20871998 22 18123751942389526174
22169311 21 17458340853505838899
22485316 2 18187086174370510443
3248919 1 17489584541539637485

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
7.01
1.26
0.97
2.44
0.04
0.11
-0.34
-0.44
-1.26
-0.04
0.56
-0.15
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.999

> <PUBCHEM_SHAPE_VOLUME>
127.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$