13116576
  -OEChem-12282222303D

 56 55  0     0  0  0  0  0  0999 V2000
    2.1218    1.5392   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924    1.0446    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    1.6306    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    0.9127   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    2.0906   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803    0.4451    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    2.2181    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721    0.2599   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    2.7116   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2556   -0.1758    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0922    2.7719    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585    1.7513    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    0.4268   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363   -0.6902    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156   -1.5475    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -1.4916   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -2.7627   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   -3.5481   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -3.2552    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -4.3314    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    2.5231   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    0.8551   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    0.0699    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    1.7353    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    0.6513    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    2.3318    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.8803   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523    0.2051   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931    1.3768   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003    3.0591   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205   -0.5042    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523    1.1735    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    2.9161    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    1.2497    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079   -0.4852   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260    1.2014   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145    2.1196   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961    3.7284   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1485   -0.2926   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525   -1.1336    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4738    0.5662    1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    3.6931    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8625    1.8886    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    0.4172   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490    0.2618   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090   -0.8131    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -2.3206    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -1.2934    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -0.6759   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -3.0472   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -4.4447   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -2.2920    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -3.2063    1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -4.0995    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -4.4021   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218   -5.3131    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  2  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  2  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  2  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13116576

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
11 -0.29
12 -0.29
13 0.28
14 -0.29
15 -0.29
16 0.28
17 -0.29
18 -0.29
19 0.14
42 0.15
43 0.15
46 0.15
47 0.15
50 0.15
51 0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 20 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00C824A000000062

> <PUBCHEM_MMFF94_ENERGY>
5.3

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 17545881989113448355
11200772 71 17972621024077879940
11524674 6 17989485212384589925
11756154 5 17825953894508299563
13111901 25 18189605070032925858
14251757 5 18048614894948241420
14647877 51 18124884464671819822
14866123 147 18339640143605874342
16719943 64 18409450306096628722
20609170 92 18042678396259503021
20721686 56 18335988584502817355
20771845 165 17609207953948020797
338550 245 18334582339168815006
5265222 85 18338242673507567532
559249 180 18334012787255002224
6138700 20 18338233877751947463
6437827 68 18411420592500112374

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
16.28
5.09
0.84
37.16
5.61
0.02
-5.6
-2.03
-4.55
0.43
-0.14
0.11
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.989

> <PUBCHEM_SHAPE_VOLUME>
259.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$