18047
  -OEChem-10101914503D

 37 37  0     1  0  0  0  0  0999 V2000
   -0.3661    1.4012    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    2.8822    0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -0.4705   -0.5407 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    0.5776    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    1.9017   -0.0974 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0311   -1.7023    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    1.8155   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -1.4705    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -2.7945   -1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    0.6924    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -0.2487    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464   -0.9709    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    0.9195   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -0.7479   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    0.1973   -1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -1.9820    1.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    0.2671    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    0.7993    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    2.2518   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -2.0431    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -0.1597   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    1.1220   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    2.8084   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -2.4297    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709   -0.9511   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822   -0.9069    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -2.9632   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -3.7428   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166   -2.5345   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    2.6020    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -0.4158    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    1.6667   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427   -1.3018   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    0.3758   -2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384   -1.5083    2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149   -2.7896    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265   -2.4446    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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>
18047

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
89
115
30
118
20
85
44
62
65
18
75
97
25
83
114
15
92
117
32
102
7
70
98
59
67
96
35
111
105
49
54
51
45
119
38
73
68
19
107
90
53
112
16
61
56
33
36
60
42
82
76
109
110
3
99
31
113
108
34
100
87
24
72
6
95
47
64
69
116
71
101
14
17
63
74
88
28
26
80
8
94
84
86
48
22
4
57
27
29
50
43
79
9
13
77
104
93
55
40
106
78
2
41
91
58
5
103
66
81
39
46
23
10
52
21
37
12
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 0.14
2 -0.68
21 0.36
3 -0.9
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
4 0.27
5 0.28
6 0.27
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor
3 6 8 9 hydrophobe
6 10 11 12 13 14 15 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>
0000467F00000001

> <PUBCHEM_MMFF94_ENERGY>
34.3388

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 17822576001809264927
11137873 295 18408604734446664735
117890 22 18263091061980387859
12202030 40 18187087286234270549
12363563 72 18339082567009779846
12553582 1 18272099266320428942
12596602 18 16128074741925712446
12707595 3 18409449163619217834
13296908 3 18114461257712037625
13533116 47 18270969050462051339
13544592 145 18186511103940180621
14251705 54 18339649949216606230
14848160 33 18410854352259123862
15422964 175 18262804098098620389
15635459 17 18335420192187411403
17834072 14 18336252462771149584
17859628 97 15601186150176548654
204376 136 17838045271540726040
20645477 70 18338502144928561765
20671657 53 18335136453963070944
22943178 12 18187917443531094949
23403322 49 18188205403628906210
23526113 38 18263905778795813153
23557571 272 17531239634316581421
23559900 14 18040990769552015380
4921388 177 16443357459338579267
7987 15 18189077393685751891
81228 2 17765437539584149824
90316 7 16056886805903326873
9709674 26 18261100924548583773

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
8.11
2.87
1.3
1.29
0.13
-0.08
-5.76
0.17
2.45
0.25
-0.91
-0.27
1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.317

> <PUBCHEM_SHAPE_VOLUME>
187.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$