70153568
  -OEChem-04252416363D

 67 71  0     1  0  0  0  0  0999 V2000
   -0.2935    2.6077    1.7709 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -1.7341    1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6789   -2.2112   -1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -3.2931   -0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0193   -3.6656    3.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    3.6525    2.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    1.6960    3.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    3.3136    1.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670    2.1980    0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    1.0020    2.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -0.1997   -0.4297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    1.0546   -0.1460 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2340    1.6392    0.5305 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9819    1.5133   -1.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143    3.5418   -2.1622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    3.8079   -1.3095 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -2.9595    0.2943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -0.9959   -0.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2681   -2.0160   -1.1303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6128   -3.2856   -0.6273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7653   -3.1398    0.8813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5442   -0.1186    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    1.0440   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    1.7698   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -3.9081    1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321    0.6049    0.7944 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7165    0.0066   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    3.0199   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -1.0811   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741    1.2736    1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098    2.7522   -2.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -1.0991   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -2.2380    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -2.2881   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -0.2153   -1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732   -2.6388   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155   -0.5529   -2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -1.7466   -1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862    2.8892    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -0.3509    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -1.7196   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -4.2065   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834   -3.4110    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -1.0396    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -0.0051    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -3.5683    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -4.9833    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -0.1761    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0789   -1.3713   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979   -3.3260   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -0.4518   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    0.7900   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629   -4.1700    3.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450    3.1639   -2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652    3.3375   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    4.7236   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -2.6151    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    4.3545    2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    2.0818    3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -3.8556    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    0.7205   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201   -3.5679   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    0.1252   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7077   -1.9889   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    3.6342    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    2.1865    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971    3.4030    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 49  1  0  0  0  0
  4 20  1  0  0  0  0
  4 50  1  0  0  0  0
  5 25  1  0  0  0  0
  5 53  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  0  0  0  0
  9 30  1  0  0  0  0
  9 39  1  0  0  0  0
 10 30  2  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 23  2  0  0  0  0
 14 31  1  0  0  0  0
 15 28  1  0  0  0  0
 15 31  2  0  0  0  0
 16 28  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  2  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 57  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 61  1  0  0  0  0
 36 38  1  0  0  0  0
 36 62  1  0  0  0  0
 37 38  2  0  0  0  0
 37 63  1  0  0  0  0
 38 64  1  0  0  0  0
 39 65  1  0  0  0  0
 39 66  1  0  0  0  0
 39 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70153568

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
189
9
101
167
91
126
152
116
158
176
66
59
200
148
4
142
95
29
80
145
102
24
109
68
185
55
134
194
77
38
153
201
100
143
86
137
20
18
177
202
170
160
129
60
103
17
144
133
199
140
115
181
105
45
104
72
178
40
35
171
196
174
141
13
117
192
190
84
69
121
85
28
186
162
50
99
15
76
52
156
172
78
37
122
179
81
36
89
203
62
113
166
6
42
39
154
75
151
83
63
118
175
188
130
31
64
191
138
184
187
82
128
125
12
19
54
111
198
139
182
197
88
21
120
70
98
108
33
74
157
41
149
25
8
193
123
131
106
119
110
147
67
132
27
168
164
16
93
46
161
47
32
150
10
43
97
114
44
173
57
48
34
23
94
124
56
30
127
14
163
165
61
112
11
79
169
53
135
73
146
183
87
58
90
136
51
155
22
180
65
3
159
5
195
92
96
49
107
2
71
7
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 1.51
10 -0.57
11 -0.84
12 -0.48
13 -0.53
14 -0.62
15 -0.62
16 -0.9
17 0.03
18 0.65
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.74
23 0.41
24 0.1
25 0.28
26 0.33
27 0.18
28 0.41
29 -0.18
3 -0.68
30 0.66
31 0.47
33 -0.3
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.28
4 -0.68
49 0.4
5 -0.68
50 0.4
53 0.4
54 0.15
55 0.4
56 0.4
57 0.15
58 0.5
59 0.5
6 -0.77
60 0.27
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.77
8 -0.7
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 10 acceptor
1 16 cation
1 16 donor
1 17 cation
1 17 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 11 14 23 cation
3 14 15 31 cation
4 1 6 7 8 anion
5 11 12 22 23 24 rings
5 17 29 32 33 34 rings
5 2 18 19 20 21 rings
6 14 15 23 24 28 31 rings
6 32 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
042E756000000001

> <PUBCHEM_MMFF94_ENERGY>
83.465

> <PUBCHEM_FEATURE_SELFOVERLAP>
117.116

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18262503836872082615
10653451 467 17907575080061833160
10974685 15 18114173138732046088
11621639 254 17390551620079537468
12788726 201 17770210566340274369
13631057 29 18412548682935566166
13690498 29 18409731750750112567
13947947 73 17703789267509348799
14020679 6 17772197401375017721
14114206 34 18113886187393296463
14251757 5 18335704892647761583
14415361 349 17912636105866562927
14910302 57 18410845586293786805
15775530 1 18339903970514544960
17909252 39 18271813449538373010
19315092 285 16841622746194561015
19315958 150 18198903794286791809
20775530 9 18411980286478199511
21133410 32 17387156314988174938
22393880 68 18334856074619869518
22440779 20 18340225054006655241
2260408 40 17907602541919076835
23559900 14 18339629050074549116
3737641 26 18199754811226773680
3886686 26 11671520957876184348
42626532 9 18113909294306513706
484985 159 18059020471367504907
5265222 85 18188773834356119709
613672 6 17972024006222365103
6371380 46 18200876150422147673
6376802 90 18264190453544680516
6823239 73 18341881992401905962

> <PUBCHEM_SHAPE_MULTIPOLES>
718.76
12.36
5.78
2.57
13.65
0.11
-1.2
10.63
7.21
-4.8
-1.34
-0.61
-1.26
4.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1553.005

> <PUBCHEM_SHAPE_VOLUME>
399

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$