60868
  -OEChem-05072409333D

 39 41  0     1  0  0  0  0  0999 V2000
    2.0672    0.6350   -0.9629 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    3.5079    0.4323 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -1.0163   -0.4820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    2.1574    0.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013    2.9119   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -1.0763    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503   -0.0963   -0.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1591   -0.7037    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -2.4619    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -0.0113   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -0.6948    0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -2.3599   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    1.2395   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    1.6525   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    0.6417    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -0.1876    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -1.6740    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425   -2.4638   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000   -1.1156    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -0.5245   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    0.2716    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -1.4333    2.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -3.1937    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539   -2.8156   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834    0.9723   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133   -0.2098   -2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063   -1.4120    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    0.2852    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -2.6011   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515   -3.1170   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807    0.2602    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320    1.6742    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    0.2261   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -0.0841    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -2.0817    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -1.8194   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -3.5226   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101   -2.3845    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722   -2.0998   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60868

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
56
35
66
63
16
47
54
7
38
50
65
67
32
46
61
58
18
42
55
51
6
5
23
33
43
25
68
13
60
37
49
26
59
20
31
29
14
52
57
9
22
12
30
40
53
24
17
62
19
45
28
48
8
11
41
15
44
39
4
34
27
69
36
21
10
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.28
10 0.27
11 0.27
12 0.27
13 0.11
14 0.34
15 0.23
2 0.44
3 -0.81
4 -0.51
5 -0.51
7 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 18 hydrophobe
1 3 cation
1 4 acceptor
1 5 acceptor
4 1 15 16 17 hydrophobe
5 2 4 5 13 14 rings
8 3 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000EDC400000001

> <PUBCHEM_MMFF94_ENERGY>
30.1504

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.534

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18266458694767065726
10618630 7 18408322194455182324
12363563 72 18410295822064134782
12507560 14 18342744065241763719
12553582 1 18339093690943057790
12633257 1 17489039188267837850
12788726 201 18267325182559055900
13533116 47 18052539060944273267
13544653 18 18335420197020059148
14866123 147 18124313805056273699
15042514 8 18266183828985556761
15352361 1 18410288117098787230
16752209 62 18260817168633047925
16945 1 18127148557055932669
20291156 8 18407759240249128018
20645477 70 17972868430624502383
23175994 123 18334012808914045733
23559900 14 18338785763685238248
23728640 28 18194967331514885736
56633871 153 18342184357847070563
7364860 26 17906448084310731416
81228 2 18269008513117526932
9709674 26 18334010627381941162

> <PUBCHEM_SHAPE_MULTIPOLES>
363.19
8.04
3.63
1.07
11.45
2.06
0.12
-7.47
0.53
0.21
0.17
-0.66
-0.12
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
726.698

> <PUBCHEM_SHAPE_VOLUME>
217.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$