10303237
  -OEChem-05201313373D

 62 64  0     1  0  0  0  0  0999 V2000
    3.5146   -1.5607   -1.3369 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.3259   -3.4700   -0.8667 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2404   -0.8617    1.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    0.6598    0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -3.5469    1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849   -0.1321   -0.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    3.9238    0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    3.2454    1.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    3.1643   -0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -3.3125    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -0.8291    3.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113   -2.1479   -0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -1.1905   -2.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8690    0.9100    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -3.1604   -2.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -2.4884   -1.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864   -4.7611   -0.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    3.8712   -2.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    0.4830    0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323    2.3783   -0.7769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -3.0053    0.7351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7613   -2.1981    1.1950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8381   -1.9678    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567   -0.7212    0.8880 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0408    2.5712    0.7073 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1386    2.3003    1.9143 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3404    2.2413   -0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5836    0.8718    1.8333 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7406    0.8339   -0.5705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6656   -2.1162    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    0.5755    2.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    0.9074   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    1.2263    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    2.0102   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164    2.8471   -1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    2.4493   -2.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156   -3.8382    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -2.5848    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041   -2.2165    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228   -1.8335   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -0.6577    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    1.9417    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    2.4392    2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    2.3415   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    0.1515    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795    0.7054   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -1.9627   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -1.2720    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.9776    2.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    0.9749    3.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432   -4.1757    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    4.0971    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    3.1556    2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.2986   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    2.9605   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5815    2.9299   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -0.9946    3.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3212    2.5150   -3.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    1.7507   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    3.4322   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -1.9089   -3.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626   -2.2826   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 21  1  0  0  0  0
  5 51  1  0  0  0  0
  6 29  1  0  0  0  0
  7 25  1  0  0  0  0
  7 52  1  0  0  0  0
  8 26  1  0  0  0  0
  8 53  1  0  0  0  0
  9 27  1  0  0  0  0
  9 55  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 57  1  0  0  0  0
 13 61  1  0  0  0  0
 14 33  2  0  0  0  0
 15 62  1  0  0  0  0
 18 35  2  0  0  0  0
 19 24  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 33  1  0  0  0  0
 20 35  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 30  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 31  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 34  2  0  0  0  0
 32 54  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10303237

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 1.51
10 -0.55
11 -0.68
12 -0.54
13 -0.77
14 -0.57
15 -0.77
16 -0.7
17 -0.7
18 -0.57
19 -0.47
2 1.51
20 -0.49
21 0.28
22 0.28
24 0.58
25 0.28
26 0.28
27 0.28
28 0.28
29 0.56
3 -0.56
30 0.28
31 0.28
32 -0.04
33 0.69
34 -0.12
35 0.62
36 0.14
4 -0.56
5 -0.68
51 0.4
52 0.4
53 0.4
54 0.15
55 0.4
56 0.37
57 0.4
6 -0.55
61 0.5
62 0.5
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 11 acceptor
1 11 donor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 20 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 3 21 22 23 24 rings
6 19 20 32 33 34 35 rings
6 4 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
3

> <PUBCHEM_CONFORMER_ID>
009D370500000004

> <PUBCHEM_MMFF94_ENERGY>
47.5032

> <PUBCHEM_FEATURE_SELFOVERLAP>
111.722

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17626686129773405186
10256941 240 17838863230459860848
10439779 11 18193552272966839250
10816530 23 18197210558384762713
11513181 2 18268157637082759086
12100795 323 18267580397852316516
12156800 1 16318061194472332842
13402501 40 18263088716664097759
13561361 72 18260552242645266293
14251757 17 18193004711722866814
14279260 333 16555976093803843196
144659 39 18264466521183530568
14932702 115 18119843268245436628
150020 26 18412549803599763694
15351339 4 17470726606994963693
16067690 210 17388560459860720532
17921350 177 18336249190059006200
20764821 26 18272078426869946820
23536364 44 17766023617925930942
23559900 14 18409453570034111325
238 59 17917986183275636510
35225 105 17127026273212447526
469060 322 17766261455913503815
508706 21 18335419071417153639
5252454 2 17629210591359715058
550186 83 15648756782523386741
5776283 40 18115893887457154764
581034 39 17907304595727331556
6823239 73 18334578992941444108

> <PUBCHEM_SHAPE_MULTIPOLES>
644.69
10.1
6.02
2.52
5.19
1.92
0.68
-5.35
-0.25
-1.04
-1.78
-1.47
-0.19
5.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1312.982

> <PUBCHEM_SHAPE_VOLUME>
374.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$