61185
  -OEChem-10241505013D

 41 40  0     0  0  0  0  0  0999 V2000
   -1.7893   -0.2350    0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    1.7724   -0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -0.4739   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.3360   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    0.4428    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -0.5784   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -0.3394    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -0.5451   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5367    0.1387   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354    0.4676   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6721   -0.8832    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    0.5497    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336   -0.6767    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0328   -0.2049    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -1.0950   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -1.1524    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209    0.9712    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    1.0019   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761    1.1140   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    1.0833    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971   -1.2014   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -1.2566    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -0.9566    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -0.9945   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656    0.8918   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9286    0.8659    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862   -1.1777    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -1.2206   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6246    0.8244    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6236    0.7430   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    1.0722   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    1.1261    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5796   -1.5000    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6044   -1.5567   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1655   -1.3065   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1278   -1.3286    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0496   -0.0782    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1447    0.4501    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1710    0.3970   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8299   -0.9542    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 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
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61185

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
18
34
24
9
40
45
42
23
54
15
6
31
16
37
41
60
43
25
2
10
48
7
21
38
33
59
46
28
47
39
20
56
36
35
49
44
51
30
22
12
5
26
17
58
4
53
13
55
11
32
14
57
19
27
29
52
50
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
13 0.66
2 -0.57
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000EF0100000001

> <PUBCHEM_MMFF94_ENERGY>
-0.7643

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18334294271359308303
11315181 36 18343868836068066969
12091667 2 17385724691056150173
13533116 47 17241034423917839290
13885169 127 18412545371404887345
13964095 4 17458622311829947647
13968360 50 15719385114640458938
14123256 10 18113899359735524954
1420 363 18343585140229299566
14251764 18 18060423512222692913
14251764 46 17312822675692071587
14729087 3 10375878463539038083
15048467 5 9367345933813585774
155225 1 10591751101345111610
15690457 1 18272085010976125655
15716309 27 17846497041081016566
17834072 8 12685093687219390919
17834076 25 16732983128256228930
18006028 8 18201719556996494457
20735858 18 17346599672955405374
20767249 213 9655576314249682839
21150785 3 16370444458091618390
21267235 1 18410577287986829864
21315763 28 18408885139623441628
22224240 67 16487252179553814470
23035841 295 18411699898207173635
23402539 116 18411133645302374846
23521765 1 18341895194646011846
246663 6 18131073731883599582
33532 11 18201439147578199686
33684 2 18113616781010202507
42788 4 18410292514839050861
4325135 7 18259421922779388774
59682541 35 17989203784874208202
8209 1 18186521007818201902

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
24.68
0.98
0.6
1.82
0.2
0
-6.34
-0.11
-0.11
0
0.02
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.645

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
