70542127
  -OEChem-05032418053D

 45 46  0     1  0  0  0  0  0999 V2000
    1.6462   -1.2349    2.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    0.5348    0.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -1.8241   -0.7112 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    0.8457    2.9818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -0.9647    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    0.0364    0.6705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8138   -1.6808   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -0.1680   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -1.2141   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970    1.2965   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495    0.8667   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -2.8491   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.2015    2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503    1.5599    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    2.6038   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    1.6983   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.7887    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -3.5053   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -2.9569   -1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    2.4520   -1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    1.5424   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    2.3740   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -1.7276    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -0.3380    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    0.7194    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -0.8480   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716    0.5378   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    0.7156   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -0.1496    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -3.2582   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7030    2.1232   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5608    0.6218    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9449    2.1399    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725    3.2105   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927    2.4363   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586    3.2003    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    1.7667   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    0.1398    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -4.4173   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -3.4302   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    3.0990   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873    1.4790    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    2.9599   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    1.6971    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.7985    3.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  2  0  0  0  0
  4 13  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70542127

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.27
11 -0.14
12 -0.15
13 0.57
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.9
20 -0.15
21 -0.15
22 -0.15
29 0.36
3 -0.62
30 0.15
37 0.15
38 0.15
39 0.15
4 -0.8
40 0.15
41 0.15
42 0.15
43 0.15
44 0.37
45 0.37
5 0.14
6 0.35
7 -0.14
8 0.27
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
1 4 donor
3 10 14 15 hydrophobe
6 11 16 17 20 21 22 rings
6 3 7 9 12 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0434632F00000002

> <PUBCHEM_MMFF94_ENERGY>
48.3233

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17985289562455602843
12714826 92 17267247030037475302
12788726 201 17975118044960093995
13134695 92 17271993269383547235
13149001 5 17058934561586225496
13583140 156 16878490260126046565
13965767 371 18263342794234668596
14251751 93 18191025814078246574
14713325 29 17975711785042949494
15163728 17 18265637483559974285
15210252 30 17251197016008304461
15534591 1 18043532934940427690
15961568 22 18113622279281063805
16752209 62 17984128533531756855
17980427 26 17458616865743137050
21524375 3 18262801894627091989
21756936 100 17388551681237970836
22149856 69 18201443537862282201
23419403 2 17322452168526731458
23526113 38 16700340956332480722
23559900 14 18197213642972406703
25222932 49 17458635557788767929
298252 57 18337398265377087416
312425 83 17761528032887052172
46194498 28 18196096543405841053
474 4 18410010992992116575
5081480 168 17765466182699785981
633830 44 17676767703592544036
7808743 9 18338233868666192581
81228 2 17049909907764494843
9862522 239 18335980981845882869

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
8.47
3.84
1.98
11.26
2.27
1.6
-10.18
-1.47
-0.11
-2.6
-1.44
0.15
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.881

> <PUBCHEM_SHAPE_VOLUME>
244.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$