70174990
  -OEChem-04162417233D

 67 70  0     1  0  0  0  0  0999 V2000
    2.3593   -2.3653   -2.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -1.8161    1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -3.5606   -1.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234   -1.7156   -0.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0903    1.7368    3.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -0.7055   -0.5998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0075   -1.3290    1.6974 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -2.0151    0.1424 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1154   -1.9206    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -2.9555   -0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4272   -2.5745   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059   -0.6914    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -0.1213    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -2.3299   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    1.1927    1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -1.0192   -0.8988 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5409    0.4534   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -1.2374   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.3586    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    2.8216   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -0.7169   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    3.3237   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820    3.6724   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490   -0.1542   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    4.6768   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    5.0255   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -1.2866    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    5.5277   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8436   -0.1761   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303   -0.7822    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9339    0.3850   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3166   -0.8041    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2096    0.3493   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4008   -0.2464    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -2.7499    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -0.9086    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -2.1566    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -3.7302    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489   -1.7978   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510   -3.0500   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3337   -0.8385   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    0.0324   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   -3.7998   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002    0.0584    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781   -0.8483    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -1.7404    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    1.9233    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1356    1.0329    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -1.5018   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578    0.5029   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    0.8843   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    0.9976    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    1.2637    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6556    2.5843    3.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330    1.0773    3.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.2689   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    2.6699   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    3.2923   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687    0.3057   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986    5.0677   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    5.6880   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -1.7527    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    6.5812   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7953    0.8536   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4928   -1.2646    2.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0496    0.7840   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3928   -0.2789    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 43  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 46  1  0  0  0  0
  5 15  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 56  1  0  0  0  0
  7 27  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 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 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 23 26  2  0  0  0  0
 23 58  1  0  0  0  0
 24 29  1  0  0  0  0
 24 59  1  0  0  0  0
 25 28  2  0  0  0  0
 25 60  1  0  0  0  0
 26 28  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  2  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70174990

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
209
70
53
95
51
188
115
138
33
198
76
137
14
71
97
197
40
72
22
38
177
110
111
185
6
105
171
154
50
62
153
24
69
66
146
37
45
96
124
20
120
55
199
191
186
167
103
36
125
183
127
148
106
180
195
80
164
156
32
168
104
166
30
10
58
43
31
8
207
108
49
179
90
189
44
60
194
159
29
196
34
126
161
140
193
116
94
77
18
74
91
81
67
169
170
41
25
84
144
65
119
128
175
204
17
190
123
52
165
172
15
83
78
5
192
93
68
54
73
149
117
203
99
101
202
48
163
145
92
176
152
182
46
136
12
4
82
87
143
210
132
118
122
205
142
85
113
157
107
26
79
131
75
63
9
88
7
114
39
86
130
141
162
160
174
178
16
21
201
102
200
173
150
208
135
133
59
19
35
139
11
109
61
151
13
129
206
28
56
147
64
100
89
57
2
158
42
112
27
134
3
181
47
23
155
187
98
121
184

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 0.33
11 0.27
14 0.57
15 0.27
16 0.36
18 0.57
19 0.14
2 -0.57
20 -0.14
21 0.12
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.16
28 -0.15
3 -0.9
30 0.31
31 -0.15
32 -0.15
33 -0.15
34 -0.15
4 -0.73
43 0.36
46 0.37
5 -0.99
54 0.36
55 0.36
56 0.37
57 0.15
58 0.15
59 0.15
6 -0.55
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
1 7 acceptor
5 3 8 9 10 11 rings
6 20 22 23 25 26 28 rings
6 29 30 31 32 33 34 rings
6 7 21 24 27 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
042EC90E00000001

> <PUBCHEM_MMFF94_ENERGY>
81.198

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.004

> <PUBCHEM_SHAPE_FINGERPRINT>
102385 1 17977953706627591495
11297750 10 17627246558866569094
12516196 113 18336832996105085055
12539747 91 18187354425359273133
12788726 201 18116440237209242314
12857493 111 18408323263934818013
13008946 113 17824834570576481004
13165053 371 18270683065321566529
13383668 251 18265041600282525999
13590594 115 18338804395058001245
13835254 42 18193279585561645158
14725015 67 18337383830768017994
14849402 71 18336837471771892989
15021287 119 18343019966084407551
15183329 4 15647349502319679503
15198563 99 18121792629262961588
15664458 129 18202285831983149224
15840311 113 17632580456927792258
15968369 153 18271519802117995868
18365409 1 16916493874228420127
20238998 120 18410578340306896436
2132832 1 18129678408873679049
21344244 181 8646768915613806000
21703447 108 18122620557757205874
23559900 14 18335706057575409347
24771293 8 18200863093721112774
24771750 20 18045801227307185069
394071 54 18342737433960198874
44575985 26 18343584062034343982
6004065 56 18409169922115613687
9962374 69 18410571830202118663

> <PUBCHEM_SHAPE_MULTIPOLES>
663.06
21.62
5.91
1.68
24.62
10.86
-0.71
-9.36
-10.46
-9.22
2.37
-1.95
-0.34
3.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1410.307

> <PUBCHEM_SHAPE_VOLUME>
368.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$