69323431
  -OEChem-04252403143D

 64 69  0     1  0  0  0  0  0999 V2000
    2.9341   -1.5485   -1.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -2.2772    1.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947   -4.1150   -0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -1.9438   -2.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    0.2847    0.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -0.4038    0.4538 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    2.3070    0.8190 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    0.8044   -0.8814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    3.1727   -0.6356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    1.5792   -2.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    1.2170   -2.9513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    1.1812   -3.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944   -1.8014    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829   -2.0475    0.9038 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6302   -3.3150    0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6207   -1.1972   -0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1944   -2.7728   -1.2040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8904   -2.3268   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106   -1.9798    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467   -1.8749   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073   -1.6459    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -2.4480   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.1201   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369    0.2519    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    1.0437    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    2.3690    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    1.6014    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    2.4102    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -0.4663    2.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    1.8995   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996    3.4189    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    1.9054   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    2.2328    2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    1.6854   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    0.1650    3.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    1.5146    3.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420   -2.4151    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710   -1.5674    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -3.9298    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -1.4023   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -3.4424   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -3.4233   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3022   -1.9680   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -1.3633    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805   -3.0283    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9640   -2.6214   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260   -0.9417   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1007   -0.5980    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6752   -2.2632    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    0.1647   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -1.6903   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -3.3479   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -2.9098    2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -4.8950   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    0.6226    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    2.4552    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    3.4525    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -1.7379   -2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -1.5140    2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    4.4384    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    3.2834    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -0.3931    4.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    2.0061    4.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.8598   -4.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 53  1  0  0  0  0
  3 15  1  0  0  0  0
  3 54  1  0  0  0  0
  4 22  1  0  0  0  0
  4 58  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  6 50  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
  8 23  2  0  0  0  0
  8 30  1  0  0  0  0
  9 30  2  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  2  0  0  0  0
 11 12  1  0  0  0  0
 11 34  2  0  0  0  0
 12 64  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 29  2  0  0  0  0
 25 55  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  1  0  0  0  0
 27 33  2  0  0  0  0
 28 32  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 35  1  0  0  0  0
 29 59  1  0  0  0  0
 30 34  1  0  0  0  0
 31 60  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 33 61  1  0  0  0  0
 35 36  2  0  0  0  0
 35 62  1  0  0  0  0
 36 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69323431

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.56
10 -0.71
11 -0.71
12 0.57
13 0.37
14 0.28
15 0.28
16 0.54
17 0.28
2 -0.68
22 0.28
23 0.11
24 0.1
25 0.04
26 0.23
27 -0.14
28 0.32
29 -0.15
3 -0.68
30 0.67
31 0.16
32 0.11
33 -0.15
34 0.23
35 -0.15
36 -0.15
4 -0.68
5 0.05
50 0.4
53 0.4
54 0.4
55 0.15
58 0.4
59 0.15
6 -0.87
60 0.15
61 0.15
62 0.15
63 0.15
64 0.27
7 -0.57
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 cation
1 6 donor
3 5 7 25 cation
3 5 8 23 cation
3 8 9 30 cation
5 1 14 15 16 17 rings
5 10 11 12 32 34 rings
5 13 18 19 20 21 rings
5 5 7 23 25 26 rings
6 24 27 29 33 35 36 rings
6 8 9 23 26 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0421CAA700000001

> <PUBCHEM_MMFF94_ENERGY>
92.3766

> <PUBCHEM_FEATURE_SELFOVERLAP>
102.172

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17558285468212550056
11828532 37 15649587215262977603
12156800 1 17319530723424910427
14068700 675 18131361790628800906
14251757 17 17968361421378765263
17138139 8 17270037572862200839
17974551 9 15549118931361209146
20511986 3 17774158054192911449
20764821 26 18117849793682785826
20775530 9 18336558117986969226
21285901 2 17604424223414462101
35225 105 16026251426719464774
3797600 57 17274555307395708464
392239 28 17201328971521354360
463206 1 18127135401260245787
469060 322 18048293829005051236
57527452 28 17763203709375080119
57527573 199 15177535197462742203
66674814 147 17685761824229517215

> <PUBCHEM_SHAPE_MULTIPOLES>
677.54
8.97
4.57
3.03
4.84
1.82
0.61
6.08
1.35
-3.31
-0.5
1.79
-1.07
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1493.028

> <PUBCHEM_SHAPE_VOLUME>
363.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$