169886
  -OEChem-05042416313D

 37 37  0     1  0  0  0  0  0999 V2000
    0.4236    2.5800   -0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -2.0404    0.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.4212    0.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.1183   -0.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7129    0.3011    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.2943    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -1.6490   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988    1.4354    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -0.8702    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -2.0941   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045   -0.8937    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    0.2472   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    1.4118   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    0.2396   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    3.6985   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104   -2.9634   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    0.3212   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    1.3098    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -0.3411    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512   -2.1177    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -2.0397   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -1.7601    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    1.4319    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    0.2732   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123   -1.8900   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -1.5963   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -3.1742   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    2.2663   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    1.2546   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -0.2151   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425   -0.3141    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    4.0408   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    3.4962   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    4.5195   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -2.4968   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -3.8031   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -3.3447   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169886

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
11 0.08
12 -0.14
13 -0.15
14 0.14
15 0.28
16 0.28
2 -0.36
22 0.15
23 0.36
24 0.36
28 0.15
3 -0.99
4 0.27
5 0.14
6 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0002979E00000008

> <PUBCHEM_MMFF94_ENERGY>
51.2996

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18118957238341764413
11127187 94 18336835190632607983
14022347 108 18260264110200293401
14790565 3 18264775350802239341
14911166 2 18262222383701855013
16752209 62 17974839584369027099
16945 1 18335410219362780721
17134986 127 17252581279926408796
17990270 104 18192706976052500297
19591789 44 17691127033161907753
19868273 325 18334853939461745937
20645476 183 17095814217575964643
20693207 138 17915469298760937694
20871999 31 18333730247310869159
21285901 2 18270677546135227229
21501502 16 18048034357404481337
21524375 3 17033039594074206456
21665056 4 17762063142355544078
22213442 358 18338233894029574200
22802520 49 18341613668425066978
23402539 116 18339344276135251908
23557571 272 18411412874491542672
23559900 14 18339918226380801858
2748010 2 18337944688101161931
34934 24 18335972134149832410
559249 180 17540820486947872234
7364860 26 17977947113646570089
81228 2 18336266730394616048
9709674 26 18270679758370691582

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
6.02
3.45
0.96
3.82
1.36
-0.03
-3.52
-1.5
-1.22
-1.05
0.32
-0.17
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.109

> <PUBCHEM_SHAPE_VOLUME>
185.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$