10360398
  -OEChem-05042417173D

 57 57  0     1  0  0  0  0  0999 V2000
   -0.1848    1.7656   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923    2.2369    2.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -1.9147    2.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764   -3.9676    1.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588    2.4233    0.9147 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2862    1.6559    1.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3189    1.8290    1.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5643    2.3555    1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485    2.2464    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    1.4686    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    1.5516   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    1.2304    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354    0.2709   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.8186   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014   -0.9171   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    0.9558   -2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -2.1733   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -2.5474   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -3.1971   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    0.0218   -2.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.2431    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -0.2768   -2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -2.8424    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    0.5774   -3.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -2.3283    3.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    3.5049    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    0.7132    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    0.7379    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    3.1989    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    2.8175    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919    3.1710    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571    1.0077    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347    1.7791    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    1.9247   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    0.6050    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864    0.1808   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    0.3011   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    2.0310   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    2.7874   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -0.7630   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    1.0980   -2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6983   -2.9755   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -3.2703   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554   -1.7036   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -4.1025   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -3.5250   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -0.5513   -3.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -1.9671    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -1.3344   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -0.1357   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -1.3372   -2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    0.4164   -4.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    0.3176   -3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    1.6447   -3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -1.5071    3.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645   -2.5427    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -3.2041    3.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 33  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10360398

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
127
63
88
136
185
62
115
3
147
43
137
145
82
28
49
149
96
90
6
131
104
33
14
184
181
22
114
93
87
42
160
34
183
2
161
37
103
125
99
154
102
157
97
158
85
176
64
9
32
56
166
60
150
177
129
168
132
139
52
21
83
172
124
81
106
107
76
163
142
16
173
110
4
140
117
92
74
151
165
113
84
144
51
53
66
187
7
148
141
78
24
119
155
95
46
170
98
159
23
45
20
182
167
153
30
70
105
138
86
186
135
35
77
25
44
111
109
67
189
80
120
8
94
61
36
116
156
69
89
26
143
152
48
121
146
91
58
171
169
122
123
128
174
134
19
68
108
101
31
40
17
15
71
112
164
65
75
73
11
27
72
55
179
41
188
175
118
50
59
5
54
133
13
178
57
38
10
29
47
18
12
126
130
39
162
180
79
100

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.3
10 -0.29
11 -0.29
12 -0.29
13 0.28
14 0.28
15 -0.29
16 -0.29
17 -0.29
18 0.14
2 -0.68
20 -0.29
21 0.06
22 0.14
23 0.66
25 0.28
26 0.1
27 0.1
3 -0.43
31 0.15
32 0.15
33 0.4
34 0.15
35 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
47 0.15
5 -0.05
6 -0.05
7 0.51
8 0.23
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 4 acceptor
4 17 18 19 21 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
009E164E00000001

> <PUBCHEM_MMFF94_ENERGY>
23.6076

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18188471524192245318
11112662 9 15333428989307213864
11828532 37 17616238626243139615
121448 382 18336836393318396292
12156800 1 18060130995413078390
133893 2 17749382599280165939
13642711 20 15241659741992005278
14202776 33 16027621873839269158
14251757 17 17846509161389074710
14251757 5 17830456446485090528
18336668 15 17972011679570994794
20397935 3 17323796046434276918
20600515 1 17468734734481411112
20905425 154 17984114205842136403
27425 322 18338534017781690709
35225 105 18043826491570497106
469060 322 17751946815499979459
5282940 2 18335970978751103339
539174 4 17970881467253391910
58250162 1 17338446579249704671

> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
6.52
4.52
3.24
0.1
3.01
-0.45
-2.73
-2.55
1.77
2.79
-2.67
0.8
-1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.069

> <PUBCHEM_SHAPE_VOLUME>
296.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$