29810427
  -OEChem-04262403063D

 43 45  0     0  0  0  0  0  0999 V2000
    4.8466   -1.0522   -1.2248 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    1.5596    3.0155 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661   -0.4844   -1.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347   -0.6278   -2.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576   -0.8761   -0.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    0.5869   -1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    1.2350    0.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -0.2757    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    0.7868    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.1665   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708   -0.0979    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    1.6583   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    0.9648    2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    0.5224    2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    1.1206   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609   -2.7805   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267    0.8398   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    3.0117   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    1.3746   -0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    3.5466   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998    2.7281   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -1.3975   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -1.2311    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -2.4842   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -2.1515    1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -3.4045    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596   -3.2383    1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -0.0002   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -0.4408    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    1.6790    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    0.6597    3.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -2.9216   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614   -3.1163   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194   -3.3279   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    3.6647   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    0.7543   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    4.6008   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022    3.1452   -0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -0.4044    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -2.6183   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -2.0245    2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090   -4.2507   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -3.9554    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29810427

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
83
96
130
58
82
73
10
64
137
4
23
97
132
42
111
122
85
74
142
16
136
92
101
52
108
70
88
110
80
109
126
20
117
30
121
133
68
61
128
22
135
123
134
113
87
31
21
12
78
99
33
7
91
39
28
84
72
86
116
112
139
75
120
27
62
81
131
34
90
106
47
8
89
143
63
44
141
24
55
79
5
46
59
9
140
94
43
18
26
14
104
15
100
76
138
129
66
107
2
103
6
115
54
56
102
38
60
19
17
50
13
95
77
53
32
65
37
11
25
40
57
36
93
3
29
98
41
48
105
49
119
125
118
45
127
35
114
67
71
69
124
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.2
10 -0.15
11 -0.15
12 0.09
13 0.19
14 -0.15
15 0.54
16 0.11
17 0.08
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.15
29 0.15
3 -0.17
30 0.37
31 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.65
6 -0.57
7 -0.55
8 -0.01
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 12 17 18 19 20 21 rings
6 22 23 24 25 26 27 rings
6 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01C6DEFB00000001

> <PUBCHEM_MMFF94_ENERGY>
82.8033

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.617

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 13119726184658030406
10928967 22 18115306820598351699
11370993 144 17775568637047971497
11545043 162 18342457036972676574
11796584 16 18266741269397880966
11991303 11 17968656009222804157
12363563 72 18116988000099938507
12549972 3 17917131819691059504
12616971 3 16153702077599779016
12633257 1 16701750439644355223
12788726 201 17969226796695266963
13103583 49 17059795384733635706
13135754 10 18336561460067124307
13583140 156 17631718465560307676
1361 87 17843139017112828230
13757389 114 18115596915843301469
13965767 371 12390699414617567539
14114206 34 17313098687908251177
14251757 5 18264211313810206988
14844126 61 18265031670260232579
14950920 106 16702028637672145979
15361156 5 18201994434703375044
15484559 13 13271345333155122126
17909252 39 18044960088501832884
21065201 7 18339631261861068792
22440779 20 17983333453644016656
23559900 14 18341604893849605532
4015057 19 17487870398718110025
4058900 60 17617946829373543761
4073 2 18410854322790042406
44062 13 18337676308590909222
4921388 177 18261957353543127429
508706 21 18412538812578603831
5309563 4 18191026914102408907
56638632 33 17544464263802193670
574716 61 16805612464367439006
613672 6 18120076541137168187
9658208 31 18267295439926498497
9709674 26 18200578246588790317

> <PUBCHEM_SHAPE_MULTIPOLES>
523.76
12.25
4.02
2.15
10.64
0.57
-1.04
7.38
1.8
-7.48
0.04
2.35
0.2
3.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1127.464

> <PUBCHEM_SHAPE_VOLUME>
291.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$