60204154
  -OEChem-05072417143D

 40 39  0     0  0  0  0  0  0999 V2000
   -3.7245    0.3752   -0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -1.6096    0.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6228    0.7683   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282   -1.2712   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -1.4777   -0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -0.1977    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571    0.6234    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    0.6717    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -0.2770    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -0.1453    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    0.5167    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530    0.7393    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920   -0.3881   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414   -0.0512   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0423    0.7497   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4255    0.1088    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -0.2697   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5489    1.1346   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -0.8510   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -0.8517    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    1.3059   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    1.2416    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737    1.3563   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    1.2934    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -0.8836   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623   -0.9804    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -0.7646   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452   -0.8374    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.1121    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    1.1884   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    1.3432    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259    1.4100   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9475    1.3304   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    1.4216    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5508   -0.5882   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5158   -0.4856    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5117    1.7194   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4777    1.8246    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5214    0.6348    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617    0.2624   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 40  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 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>
60204154

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
4
65
75
34
61
31
27
48
12
79
51
71
63
10
17
59
18
67
72
8
47
49
6
9
45
41
19
53
78
7
50
29
44
30
26
43
20
14
60
56
58
52
54
5
37
33
66
35
62
25
74
46
68
36
21
70
55
73
13
16
28
32
24
39
64
57
69
2
40
3
38
11
77
22
42
76
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.3
11 0.06
12 0.06
13 0.66
14 0.66
15 0.06
17 0.66
2 -0.57
3 -0.65
4 -0.57
40 0.5
5 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0396A47A00000001

> <PUBCHEM_MMFF94_ENERGY>
7.8764

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18186801378998906066
11315181 36 18060424642046966401
12091667 2 18040435503764246985
13885169 127 18412545388136331169
13964095 4 18410855456244781065
14123256 10 18410575080373399360
14251764 18 17489872613438460714
14251764 46 18410856559639796068
14428016 248 16370733616865231060
17834076 25 18410573993741392224
18006028 8 17275103929232936880
18335252 98 10881397621453082337
20621476 8 18187363211960104612
21150785 3 13686296877024188181
21304253 13 18407759253161248645
220451 1 16298379188688605331
22224240 67 13110962024559204788
23035841 295 18260264157793040962
232437 2 18413389843764145975
23402539 116 18201715181046915965
23521765 1 18341894090892216264
23559900 14 18271518818401426513
246663 6 11818996275250892277
28498 318 18343865494187826070
335352 9 18413106182121567733
33684 2 18413670206043484177
5283156 175 18334576824509869368
59567204 34 18201158746844797945
59682541 35 7997962475350402861
59755656 520 17385720330937046722
67123 10 18410856581547305164
8209 1 18342175565890045420

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
28.8
1.13
0.59
13.16
0.25
0
-4.29
0.88
-0.56
0
-0.02
-0.02
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
645.097

> <PUBCHEM_SHAPE_VOLUME>
209.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$