56673915
  -OEChem-04182406263D

 73 77  0     1  0  0  0  0  0999 V2000
    3.9185    0.1180    2.1911 S   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8539    1.2963   -1.9299 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -3.8777   -0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    2.0481   -1.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    1.5863    1.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131   -0.5847   -0.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -1.9435   -1.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    0.7824   -0.7652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5204   -0.7560    1.7898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3114    0.9386    0.0640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1851    0.6081    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080   -0.8504    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9602    0.7639   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1592   -0.7483   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4689   -1.9125    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8429    2.3587   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721   -2.2327   -1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -2.4592   -2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -2.6956   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -2.0259    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -0.3000   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -0.9634   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -0.7125    1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182   -2.4414    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    1.6280   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -1.7846    1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    1.0575   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791    0.0817   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732   -0.3734    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    2.3318   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -0.3401   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -1.2659    1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691   -1.2286   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1587   -1.6918    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    2.1239   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    3.1946    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980    2.7788   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    3.8497    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    3.6418    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2776   -0.8349    2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0374    0.2516   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5769    1.3797    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1712    0.6377    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -0.1373    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922   -1.8501    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177    0.9320   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2488    1.5265   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -0.2486   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -0.2789   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7482   -1.9330    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3886   -1.8384    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9990   -2.8729    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1605    3.1015    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8181    2.4767    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9671    2.5856   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930   -2.7726   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025   -2.6855   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293   -1.9602   -3.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417   -3.5310   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -0.9626   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -0.7111   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -3.2611    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    1.0435   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    2.4052   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -2.1078    2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2106    0.0124   -2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755   -1.6397    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436   -1.5574   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9243   -2.3839    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    3.3807    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    2.6152   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933    4.5244    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    4.1519    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 35  1  0  0  0  0
  3 19  2  0  0  0  0
  4 27  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 60  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 17  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 61  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  2  0  0  0  0
 24 62  1  0  0  0  0
 25 30  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 30 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 33  1  0  0  0  0
 31 66  1  0  0  0  0
 32 34  1  0  0  0  0
 32 67  1  0  0  0  0
 33 34  2  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 70  1  0  0  0  0
 37 39  1  0  0  0  0
 37 71  1  0  0  0  0
 38 39  2  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56673915

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
102
204
58
172
93
157
156
24
193
25
170
61
17
65
161
138
167
143
16
140
95
152
69
30
62
54
214
194
127
190
119
118
175
81
107
28
205
174
63
208
7
3
171
74
199
212
22
98
209
89
50
197
210
112
116
90
32
91
103
211
213
196
100
78
64
200
191
129
85
164
201
166
182
120
192
121
86
146
104
202
80
71
155
160
183
186
5
132
151
1
79
23
77
142
216
92
108
128
173
88
137
51
203
181
9
169
114
67
84
141
56
113
87
176
49
215
33
189
117
122
148
68
145
153
45
207
34
18
26
123
10
198
76
165
110
4
168
48
27
60
206
105
97
39
159
11
52
31
130
101
185
134
150
158
72
42
15
195
178
188
147
75
6
13
180
144
47
163
126
184
179
133
35
109
177
124
19
57
149
21
154
59
40
55
94
111
136
131
44
43
66
187
8
82
83
70
41
53
106
96
20
139
73
115
12
36
99
37
14
125
29
162
38
135
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 0.37
12 0.27
13 0.27
14 0.27
18 0.3
19 0.54
2 -0.19
20 0.09
21 0.12
22 -0.15
23 0.06
24 -0.15
25 0.44
26 -0.15
27 0.54
28 0.09
29 0.06
3 -0.57
30 -0.14
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.19
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.57
5 -0.5
6 -0.81
60 0.37
61 0.15
62 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.73
70 0.15
71 0.15
72 0.15
73 0.15
8 -0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
6 20 21 22 23 24 26 rings
6 28 29 31 32 33 34 rings
6 30 35 36 37 38 39 rings
6 6 9 10 11 12 13 rings
7 1 8 21 23 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0360C67B00000002

> <PUBCHEM_MMFF94_ENERGY>
114.7875

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18197486325887487447
10190108 129 18187647951449960242
11578080 2 17701809107064904344
12422481 6 18410565211103062173
12788726 201 18409731794622522414
14117953 113 18343017753690985645
14294032 229 18199473164594348464
14394314 77 18338231664889605637
14705955 166 16199879349895369337
14747282 305 17983591701839120786
14840074 17 18412262835744996649
14955137 171 18338519745615201275
15183329 4 16415480432870043927
15297060 5 17561085800412564611
16112460 7 18271812379632600209
19311894 1 18270391832269038063
21223535 225 16128385826987159499
21796203 349 18265359307450716425
21927370 108 17461699720423054810
24893992 56 18341328968851173911
3178227 256 18261118482264055057
4144715 1 18192993952761835866
57527295 17 17976546327859748670
9896288 288 17912651207077290520

> <PUBCHEM_SHAPE_MULTIPOLES>
766.63
19.91
4.15
1.98
20.1
1.87
-0.27
-3.7
-4.91
1.71
0.09
-0.04
-0.46
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1639.216

> <PUBCHEM_SHAPE_VOLUME>
427.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$