44329912
  -OEChem-04262405043D

 60 63  0     1  0  0  0  0  0999 V2000
   -0.4410   -3.4083    0.2075 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6555    0.0982   -1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961   -0.8030   -0.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -2.2342   -0.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -3.1408    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   -3.0684    1.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    0.7367   -3.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -4.7445   -0.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -3.5203    1.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -1.1356    0.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121    1.8689    2.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589    0.5013    0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    1.0672    0.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3606    1.0058    1.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    3.3447    0.9481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0922    3.2020    1.3085 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    4.8520   -0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465   -0.8795   -0.3399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2252    0.0889   -1.4826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1398   -0.6357    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -0.4161   -0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0955   -2.0951   -0.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0424   -2.5324    0.5563 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6574   -1.2122    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -0.2566    0.8311 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9250   -3.0213   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -0.2470   -2.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662    1.8601   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4371    0.0634    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075    1.3552   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    2.0891    1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9421    2.7820    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665    2.5559   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619    2.2819    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    3.5974   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -0.6711    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    1.1092   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -1.4367    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    0.2717    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256   -1.3734   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -1.9461   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729   -3.2725    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741   -1.2006    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589   -0.9487    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -0.2151    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -4.0162   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -2.6139   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -1.2135   -3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -0.2625   -2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -3.2717    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    2.1780   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    0.5577   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    0.5000   -4.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -5.6156   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7926    3.8430    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    2.7833   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9668    4.1987    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9395    2.9056    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978    5.0792   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    5.5933   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  5 26  1  0  0  0  0
  6 23  1  0  0  0  0
  6 50  1  0  0  0  0
  7 27  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
 10 29  2  0  0  0  0
 11 31  2  0  0  0  0
 12 21  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 25  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 29  1  0  0  0  0
 14 34  2  0  0  0  0
 15 31  1  0  0  0  0
 15 35  2  0  0  0  0
 16 34  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 35  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 27  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 32  2  0  0  0  0
 28 51  1  0  0  0  0
 30 33  2  0  0  0  0
 30 52  1  0  0  0  0
 32 34  1  0  0  0  0
 32 55  1  0  0  0  0
 33 35  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44329912

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
191
13
65
222
172
38
178
35
244
164
61
69
153
133
24
189
228
119
3
206
39
169
10
139
243
212
34
93
8
118
137
73
43
171
168
154
77
166
184
176
199
63
144
165
128
25
46
66
125
82
193
213
18
216
72
59
105
148
5
80
51
110
84
54
75
64
185
183
127
4
142
97
141
162
242
140
83
175
86
245
6
143
195
229
55
31
198
94
57
104
48
234
214
121
186
220
131
235
247
129
22
60
181
146
92
203
102
70
158
107
208
157
90
32
49
237
215
205
62
12
160
207
100
79
116
109
89
161
218
156
21
20
145
45
114
122
96
224
78
7
95
108
225
202
179
155
170
58
33
236
194
74
204
231
130
232
230
241
42
192
188
28
88
177
15
99
87
163
201
19
136
101
30
226
132
50
233
223
182
211
238
68
91
196
11
240
36
23
217
135
112
111
124
123
17
26
167
180
221
120
29
227
209
27
2
159
106
76
117
41
187
150
115
103
67
98
37
197
113
173
81
174
47
239
40
53
71
134
52
151
190
246
149
16
126
152
147
14
85
200
56
210
138
44
219

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 1.51
10 -0.57
11 -0.57
12 -0.47
13 -0.47
14 -0.66
15 -0.66
16 -0.85
17 -0.85
18 0.28
19 0.28
2 -0.56
21 0.58
22 0.28
23 0.28
25 0.58
26 0.28
27 0.28
28 -0.04
29 0.84
3 -0.56
30 -0.04
31 0.84
32 -0.14
33 -0.14
34 0.49
35 0.49
4 -0.55
5 -0.55
50 0.4
51 0.15
52 0.15
53 0.4
54 0.5
55 0.15
56 0.15
57 0.4
58 0.4
59 0.4
6 -0.68
60 0.4
7 -0.68
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 acceptor
1 11 acceptor
1 14 donor
1 15 donor
1 16 donor
1 17 donor
1 2 acceptor
1 3 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
5 2 18 19 20 21 rings
5 3 22 23 24 25 rings
6 12 14 28 29 32 34 rings
6 13 15 30 31 33 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
9

> <PUBCHEM_CONFORMER_ID>
02A46BB800000001

> <PUBCHEM_MMFF94_ENERGY>
80.9148

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.464

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18116167597006744246
11720765 8 17631749192706136844
1200032 147 17968668219815443144
12422481 6 17676488303121993781
12788726 201 17560813116643014072
13835254 42 17979638166804724414
13944108 23 18269846328604647768
14251764 75 18338238279476624176
14790565 3 18412546505217861027
14849402 71 18336829689312245250
151778 21 18409724067427717524
19309040 13 18130507543419498524
21458453 9 18041294243788825995
21772528 278 14277994859339978868
21987483 16 17895757413339275139
22122407 14 18058737897127158697
392239 28 18338240341355974971
5109719 28 18341911675427570393
5252454 2 18261108617172692974
53794403 172 18410862053303900948
57527585 21 17912346930092598518
57724786 102 18410569596238388572
5951187 136 18200889408811903196
6201320 215 16969424600804432028
9849439 229 18340762758073628392

> <PUBCHEM_SHAPE_MULTIPOLES>
635.55
15.06
5.79
2.04
16.8
0.05
-1.35
-16.65
6.7
-5.8
0.71
-0.37
-0.48
-1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1338.627

> <PUBCHEM_SHAPE_VOLUME>
357.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$