5353788
  -OEChem-05042418463D

 31 32  0     0  0  0  0  0  0999 V2000
   -5.3247    0.1879    0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -0.5301   -1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.5834    0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    1.8193   -0.2551 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5046   -0.0503    0.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -0.2274   -0.1459 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8965   -0.4104   -1.4238 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -0.4830    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -1.2157    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    1.1704   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -1.0032    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192    1.3303    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -0.2135    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -0.4074   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    0.6227   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133   -0.6874    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008   -0.4855    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -2.1182    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -1.3642   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    1.1215   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    2.0426    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3865   -1.8416    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963   -0.9420    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    1.4734    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145    2.2070    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -0.0749    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -1.1101    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -1.3667   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -1.4348    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9509   -0.0437   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896    0.2080    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5353788

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
162
78
163
164
104
107
66
46
132
90
156
114
155
140
11
116
22
25
160
89
124
53
121
109
85
117
10
136
60
153
110
123
40
87
99
51
12
71
86
62
13
133
166
83
3
43
98
23
57
134
36
64
106
4
129
45
167
58
120
37
118
61
125
149
6
101
27
97
33
18
158
128
157
96
102
159
141
154
30
138
73
5
7
19
63
94
84
35
24
17
92
56
147
77
75
105
161
139
38
127
2
93
48
144
52
9
72
113
21
88
28
111
8
100
55
130
103
81
91
70
67
131
115
126
20
82
95
59
137
145
151
50
42
122
135
41
108
146
143
54
148
152
16
31
150
14
69
119
15
68
34
65
79
49
165
44
32
74
39
112
26
29
142
80
47
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.27
11 0.28
12 0.28
13 0.18
14 0.27
15 0.46
16 0.28
2 -0.02
26 0.15
3 -0.43
4 -0.86
5 -0.28
6 0.37
7 -0.08
8 -0.58
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 2 6 7 13 14 rings
6 1 5 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051B13C00000001

> <PUBCHEM_MMFF94_ENERGY>
33.1129

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18411418406445979450
10968037 39 8286196158515883225
11401426 45 15697997435746964818
114248 4 10879992458292608826
12107183 9 17613711518592166656
12236239 1 18201997733897010866
12507557 5 18272933829710471209
12714333 28 12391510889017547026
13167823 11 18333448763554449930
13214271 11 18201720652692969101
13288520 33 17167861963200914151
13675066 3 18131628998140430810
13740256 8 13118296879338770937
1420 363 14129060301108428026
14251718 22 9727630609441452258
14251764 18 18259701221035699376
14341114 176 18260834821070025352
18222031 100 15502371266065671902
19433438 28 18408321107480615305
19489759 90 18409446981923297417
20645477 56 17132109152327522204
20645477 70 16558200301808187302
20871999 31 10231753375320523445
21150785 3 12535342364797654985
23035841 295 13117999985635254576
23402539 116 18412539925306871135
23402655 69 11311786054924926523
23536379 177 18409448072918882746
23559900 14 18409166593146285083
26918003 58 18335422374025256859
2916195 48 14764624218341451026
351380 180 18408604772806257249
3545911 37 18343303647566311011
42 15 18186803577906071470
4214541 1 18408041810215587529
42788 4 18410575089269289250
5104073 3 18338802324287562417
7495541 125 17916586578151348507

> <PUBCHEM_SHAPE_MULTIPOLES>
306.45
13.46
1.25
0.92
9.01
0.34
-0.25
-0.58
3.95
-0.59
0.06
-0.04
-0.12
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.036

> <PUBCHEM_SHAPE_VOLUME>
178.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$