448209
  -OEChem-06042102423D

 72 74  0     1  0  0  0  0  0999 V2000
   -2.7278   -2.3317   -0.8067 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6687    0.8376   -0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -1.4179    0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -2.8382   -1.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    1.4350    3.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    3.4451   -0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -3.1833   -1.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -4.5890    1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566   -2.2692    2.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    0.6211   -2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -1.4243    0.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0828    0.0847   -0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -1.2840   -2.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886    2.1539   -4.7516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -3.1603   -0.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    4.4637    2.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -1.0730    1.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    2.2010    1.8465 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262   -0.9644   -0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442    0.8221   -0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725    2.7622   -1.4058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    1.8337    1.5142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3360    1.2718    0.0854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7845    0.8188    2.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1560    0.2976    2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -0.1852    0.6593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9746    2.3182   -0.9658 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9755   -3.3711   -0.5516 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0508   -3.3833    0.9691 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9372   -2.1890    1.2524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1051    1.7906   -2.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9347   -2.2586    0.1090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5325   -0.4677    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -2.4824   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    2.7725   -3.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    3.4897    2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -0.2145   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494    3.5903    2.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -0.4336    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760    0.9951   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    1.5161   -1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    2.7270    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    0.4236   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -0.0166    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -0.5048    2.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    1.1026    2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    2.6435   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -4.3839   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839   -3.3376    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -1.2681    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    1.4959   -2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    1.4694    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -2.9097    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -1.5408   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -2.2436   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498    0.7587    4.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109    3.0273   -3.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    3.6869   -3.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    4.1754   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -5.3276    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -1.5179    2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    0.2787   -3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -0.6301   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0251   -1.6244    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    3.1084    3.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    4.6421    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    3.1035    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -1.5885   -2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    2.7970   -5.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    1.5877   -2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316    3.1575   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    3.3253   -2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  1 15  2  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 24  1  0  0  0  0
  5 56  1  0  0  0  0
  6 27  1  0  0  0  0
  6 59  1  0  0  0  0
  7 34  1  0  0  0  0
  8 29  1  0  0  0  0
  8 60  1  0  0  0  0
  9 30  1  0  0  0  0
  9 61  1  0  0  0  0
 10 31  1  0  0  0  0
 10 62  1  0  0  0  0
 11 33  1  0  0  0  0
 11 64  1  0  0  0  0
 12 33  2  0  0  0  0
 13 68  1  0  0  0  0
 14 35  1  0  0  0  0
 14 69  1  0  0  0  0
 16 36  2  0  0  0  0
 17 39  2  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 52  1  0  0  0  0
 19 32  1  0  0  0  0
 19 37  1  0  0  0  0
 19 39  1  0  0  0  0
 20 39  1  0  0  0  0
 20 41  2  0  0  0  0
 21 41  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 33  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 31 35  1  0  0  0  0
 31 51  1  0  0  0  0
 32 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
 36 38  1  0  0  0  0
 37 40  2  0  0  0  0
 37 63  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
 40 41  1  0  0  0  0
 40 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448209

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 1.51
10 -0.68
11 -0.65
12 -0.57
13 -0.77
14 -0.68
15 -0.7
16 -0.57
17 -0.57
18 -0.73
19 -0.47
2 -0.56
20 -0.66
21 -0.85
22 0.3
23 0.28
24 0.28
26 0.62
27 0.28
28 0.28
29 0.28
3 -0.55
30 0.28
31 0.28
32 0.58
33 0.66
34 0.28
35 0.28
36 0.57
37 -0.04
38 0.06
39 0.84
4 -0.56
40 -0.14
41 0.49
5 -0.68
52 0.37
56 0.4
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.15
64 0.5
68 0.5
69 0.4
7 -0.55
70 0.15
71 0.4
72 0.4
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
27
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 14 donor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 donor
1 2 acceptor
1 20 donor
1 21 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
3 11 12 33 anion
5 4 28 29 30 32 rings
6 19 20 37 39 40 41 rings
6 2 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
0006D6D100000001

> <PUBCHEM_MMFF94_ENERGY>
91.8888

> <PUBCHEM_FEATURE_SELFOVERLAP>
137.226

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18263065683039313122
12156800 1 16956981143315102149
14279260 333 17988376871649251924
14840074 17 18188226393117920220
15274700 34 17833290622912271001
15840311 113 17835540232588014297
161222 10 17911560675909054397
19319366 153 18408887351637627090
20764821 26 18129370665797546640
3493558 16 17475794256636639853
35225 105 16913962579016285787
392239 28 18130795610928272282
463206 1 18412829113596680195
469060 322 18041558143400944358
56638632 33 18054233399498753184
57527452 28 18264227952518240903
6287921 2 17840328635010611826

> <PUBCHEM_SHAPE_MULTIPOLES>
733.78
8.41
5.59
3.52
3.15
0.45
1.37
1.97
-0.14
1.44
-1.45
-1.03
-3.75
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1525.68

> <PUBCHEM_SHAPE_VOLUME>
417.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
