9548876
  -OEChem-04262403593D

 57 56  0     1  0  0  0  0  0999 V2000
   -0.5103    4.4768   -0.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    0.0024   -1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960   -2.4680    0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -0.5687   -2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -2.0853   -0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    0.5933    0.2645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5473   -0.9104    0.4674 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3388    3.3366    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -1.2326    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    3.1710   -0.6181 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0322    2.0029    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    1.3152   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    2.1628    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    2.3845    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889    0.7918   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    0.8626    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462   -1.5729    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371   -2.6972    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9056    2.0302   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -3.4814    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505   -2.9950   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161    1.0813    2.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -2.5449   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454   -2.0456   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -1.6094   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329    1.0481    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -1.3857   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    3.8725    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    3.9837   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -0.7667    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -0.7565    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    2.7328   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    1.4711   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    1.3678    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.9352   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    2.7318    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    2.7758    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    2.7473    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    0.2784    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    0.2626    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092   -1.2029    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -3.1353    2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113    2.9220   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343    2.0331    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7894    2.0339   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -4.5281    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -2.1832   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -3.8162   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891    1.6379    3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    1.6436    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    0.1204    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    4.3789   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -3.3806    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -1.7488    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -1.1948   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -2.8287   -2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -0.2526   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 52  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 25  1  0  0  0  0
  4 57  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548876

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.42
12 -0.29
14 -0.29
15 0.45
17 0.45
18 -0.29
19 0.06
2 -0.57
20 -0.29
21 0.14
24 0.06
25 0.66
3 -0.57
35 0.15
38 0.15
4 -0.65
41 0.06
42 0.15
46 0.15
5 -0.57
52 0.4
57 0.5
6 0.2
7 0.06
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
4 20 21 23 24 hydrophobe
4 8 11 13 16 hydrophobe
5 6 7 9 12 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_CONFORMER_ID>
0091B44C00000001

> <PUBCHEM_MMFF94_ENERGY>
24.2811

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.881

> <PUBCHEM_SHAPE_FINGERPRINT>
11112241 14 17774425187683490841
12100795 323 18055066821027978488
12788726 201 17833834867950015357
13402501 40 18341612603700360888
13726171 33 17972064640834522084
14725015 67 18265607676697773906
14790565 3 17400936193729733013
17093844 170 18411980243992678928
20531524 4 18337954485417533464
20600515 1 17895185645163379356
20642791 35 18124869054719434653
20764821 26 18336278902357721876
22182313 1 18410579521670640931
23559900 14 18336555945028786892
238918 7 18200296810857213400
508706 21 18336265742367345862
532947 4 18412537713393633653

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
9.81
5.38
1.8
2.08
1.41
-0.07
0.53
0.87
0.52
-0.46
2.2
-0.59
3.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.069

> <PUBCHEM_SHAPE_VOLUME>
295.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$