32933
  -OEChem-10091912233D

 45 45  0     1  0  0  0  0  0999 V2000
    4.2274    2.2563    0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    1.6905   -0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048    2.1613    0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -0.5996    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -1.9090   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186   -0.6166   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -1.8316    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343    0.7013    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -3.1306   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5293    0.6043   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -3.1201    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2538    1.9068    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    0.0218   -0.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3712   -2.0430   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950   -1.0439    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    0.1355    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7335    1.8261   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    1.3795   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    1.6111    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -0.3866    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    0.2248   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -2.1236   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -2.7351    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271   -0.8471   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068   -1.4305    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -0.9857   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -1.6371    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    1.5090   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963    0.9547    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -3.3201   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -3.9711    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9734   -0.2200    0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665    0.3713   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -3.0265    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -4.0888    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8035    2.7385   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1406    2.1292    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   -0.1110   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -2.1033   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -0.9928    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -0.3199   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495   -0.2885    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2216    1.0228    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8808    1.6381   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2320    2.7675    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  3  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32933

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
78
84
33
8
32
54
71
74
12
35
75
19
63
95
21
7
105
11
64
108
15
97
45
83
77
87
46
17
3
49
100
18
29
55
52
99
98
13
92
26
61
110
22
28
80
69
113
102
60
107
65
20
76
112
16
96
58
59
44
40
38
94
23
2
27
57
4
34
73
51
24
42
79
10
6
68
37
70
66
53
25
85
86
72
41
67
31
5
39
14
36
30
9
109
88
89
43
47
111
101
103
91
90
50
106
81
104
82
48
93
62

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.3
11 0.14
13 0.2
14 -0.29
15 -0.29
16 0.06
18 0.66
19 0.66
2 -0.57
3 -0.57
39 0.15
40 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
5 1 13 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000080A500000001

> <PUBCHEM_MMFF94_ENERGY>
0.6949

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17689716364144777810
11273773 38 18261682579000865748
12633257 1 15792292729856283614
12838862 33 18339908381598886840
13955234 65 17824822240021085147
14142895 15 18411979158104080717
14251764 75 18334859471274394677
14429380 56 18336536115966160351
14931854 50 17917721205258013952
15183329 4 17988644074017387209
15322687 12 18343861134516563257
155225 6 18189063147210912797
16087824 20 18408887326579830220
17810953 82 18408045112876672206
18335252 114 18341328890413095815
19427546 62 18410013196300913571
20157964 124 18339925918461682415
20715895 44 18411138052086571978
21298829 104 18411982464343298605
21585482 111 18191025608564245917
23845131 108 18260270750442227667
270888 7 18411418444568149410
33532 11 9222931679345406933
3472631 163 18272090487634415343
34797466 226 18059017164828366823
445580 126 18411973637773639907
5104073 3 18040154015898204923
5312510 48 18412826872167063801
59682541 52 17203058391584810790
6327066 14 18340769338000130702
7970288 3 9151185241748280432

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
21.11
3.55
0.65
37.99
1.56
-0.01
-22.41
0.09
-2.66
0.11
0
0.05
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.222

> <PUBCHEM_SHAPE_VOLUME>
227.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$