85208
  -OEChem-12282203363D

 35 36  0     1  0  0  0  0  0999 V2000
    0.4495   -0.4325    0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    1.3587    0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    2.0471    0.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.6143   -0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    3.1443   -0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799   -2.9989   -0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -2.8538    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.0957    2.3143 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    1.3427   -0.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8629   -0.1510    0.0768 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3092    1.8326    0.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6582   -0.9391   -0.4222 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1980    0.9160   -0.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6988   -2.3489    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    0.6496   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    0.0186    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195    0.5674   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -0.6995    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579   -0.1506   -1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268   -0.7841   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    1.5716   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -0.3166    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    1.9046    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -0.9631   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    0.9890   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601    1.7068    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -0.4734   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071    3.7096    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    1.0698   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -3.9270   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658   -1.1978    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   -0.2127   -2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137   -1.3422   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -0.3673    3.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    0.6119    2.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  7 14  2  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85208

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
66
22
77
93
103
78
68
105
34
87
96
10
57
100
81
25
92
99
90
102
97
101
94
35
33
54
63
39
41
69
98
49
31
76
36
88
64
56
26
45
24
86
38
28
106
44
37
104
48
82
89
59
74
23
52
95
91
107
83
20
40
14
61
65
2
27
73
43
29
84
72
5
71
32
42
53
8
18
46
51
70
30
47
4
85
12
55
9
58
7
62
11
60
17
21
3
13
108
50
6
16
79
19
75
67
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.28
11 0.28
12 0.34
13 0.56
14 0.66
15 0.08
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
26 0.4
27 0.4
28 0.4
29 0.15
3 -0.68
30 0.5
31 0.15
32 0.15
33 0.15
34 0.4
35 0.4
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 -0.9
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 6 7 14 anion
6 1 9 10 11 12 13 rings
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00014CD800000001

> <PUBCHEM_MMFF94_ENERGY>
68.7544

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.256

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18040718073699252823
11582403 64 16527441666396793317
11615757 297 18273215309171650141
12236239 1 17704076226800015589
12553582 1 17905046950004298195
12596599 1 17917161515300723879
13583140 156 16951396792783520456
13862211 1 18338796720284005942
13911987 19 18191028017550184804
14251717 144 18411415141616758622
14787075 74 17630879594176143560
14844126 61 16894261396800967394
15375358 24 17967807271660215989
15375462 189 17917711309906103619
15635459 17 18259703393635263851
16945 1 18410577301008894820
19422 9 17561089102587702845
200 152 18272928349880561045
204376 136 18194117645318783940
20645477 70 18334851727469192461
221490 88 18408887300060595830
2255824 54 18341333404487059780
23526113 38 17967811600697119883
23557571 272 17240485788795132957
23559900 14 16950557753757701562
23598291 2 18059023778291739297
23728640 28 16390980796904750563
238 59 18189876747381742119
2871803 45 18410569578604715549
33824 294 18408882975060034323
474 4 18270398437517054784
633830 44 18129117751799992060
77492 1 17704075096780570001
81228 2 17331105105835747376
9709674 26 18260828194288876431

> <PUBCHEM_SHAPE_MULTIPOLES>
365.52
7.64
2.73
1.27
3.28
0.77
0.25
1.04
-0.98
-3.42
0.11
1.57
0.04
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.083

> <PUBCHEM_SHAPE_VOLUME>
201

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$