61337
  DSViewer          3D                             0

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.3436    0.8258    0.1243 O   0  0  0  0  0  0  0  0  0  1
   -1.1060   -0.1032   -0.1653 O   0  0  0  0  0  0  0  0  0  2
   -0.1392    1.9634    0.0577 O   0  0  0  0  0  0  0  0  0  3
    1.2578    0.0520   -0.0050 C   0  0  0  0  0  0  0  0  0  4
    1.5418   -1.2627   -0.0907 C   0  0  0  0  0  0  0  0  0  5
   -0.0333    0.7445   -0.0316 C   0  0  0  0  0  0  0  0  0  6
   -2.3900    0.5036   -0.1978 C   0  0  0  0  0  0  0  0  0  7
    2.9528   -1.3337   -0.0074 C   0  0  0  0  0  0  0  0  0  8
    3.3934   -0.0372    0.1226 C   0  0  0  0  0  0  0  0  0  9
   -3.4218   -0.5647   -0.3463 C   0  0  0  0  0  0  0  0  0 10
   -4.3990   -0.7879    0.5394 C   0  0  0  0  0  0  0  0  0 11
    0.8513   -2.0868   -0.1990 H   0  0  0  0  0  0  0  0  0 12
   -2.5461    1.0817    0.7206 H   0  0  0  0  0  0  0  0  0 13
   -2.4535    1.1806   -1.0575 H   0  0  0  0  0  0  0  0  0 14
    3.5714   -2.2190   -0.0381 H   0  0  0  0  0  0  0  0  0 15
    4.3698    0.4144    0.2197 H   0  0  0  0  0  0  0  0  0 16
   -3.3695   -1.1905   -1.2333 H   0  0  0  0  0  0  0  0  0 17
   -5.1207   -1.5800    0.3727 H   0  0  0  0  0  0  0  0  0 18
   -4.4970   -0.1910    1.4394 H   0  0  0  0  0  0  0  0  0 19
  1  4  1  0  0  0
  1  9  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  6  2  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5  8  1  0  0  0
  5 12  1  0  0  0
  7 10  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 18  1  0  0  0
 11 19  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61337

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
32
31
3
29
10
28
23
33
9
30
11
27
6
19
26
35
12
24
18
34
20
17
14
4
13
15
21
5
16
2
22
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.28
10 -0.29
11 -0.3
12 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.43
3 -0.57
4 0.05
5 -0.15
6 0.81
7 0.42
8 -0.15
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 3 acceptor
5 1 4 5 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000EF9900000001

> <PUBCHEM_MMFF94_ENERGY>
9.5093

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.303

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18273495684626281039
12032990 46 18410295787287755791
12932764 1 17346303899921828693
13296908 3 18410007706867407407
14252887 29 18202573868714559895
14325111 11 18410572864296920709
15477762 27 18336264643182362959
15501101 241 18341889722873819336
20201158 50 18260831501044604819
20281407 28 18333733520265475827
20645477 70 18341040823036236303
20871998 22 18200883859286797430
21119208 17 13334733535732407723
22485316 2 18409163312218499615
23402539 116 15791721993047676390
25610 137 18410294713651537252
581208 293 18411694421997186234

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
7.07
1.41
0.64
5.29
0.25
-0.01
-2.64
-0.63
-0.35
-0.03
0.17
-0.05
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.901

> <PUBCHEM_SHAPE_VOLUME>
121.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
