445114
  -OEChem-04262404073D

 71 73  0     1  0  0  0  0  0999 V2000
   -1.8236   -0.9162    1.3131 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1563    0.4870   -0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096    0.3764    1.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7210    3.5565    1.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330    4.1723   -0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3967    0.9157    1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -0.2531    1.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -1.9495    2.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -1.0142   -1.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -3.6948    1.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -2.3031    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -1.4304   -0.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -2.0935    0.3035 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684    1.5879    0.8771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7392    2.6829    1.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7070    2.8584   -0.4324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0586    1.2354    1.4636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7810    1.8104   -1.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1233    0.2651    0.7442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8291    1.8506   -2.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -2.4942   -0.4886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0366   -3.3178   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -4.0971   -1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -1.7871   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -1.5249    0.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7592   -4.8534   -2.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   -5.0791   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -0.2352    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    0.6577    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    1.6888   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -2.5262    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    2.2563   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904    0.6199    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    2.1954   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8366    3.3093   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    3.2485   -1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854    3.7953   -1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    2.9799    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227    2.7810   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919    1.1199    2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    1.9902   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -0.7599    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    1.0795   -3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    2.8238   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403    1.6386   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -3.1506    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -2.6573   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -4.0202   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -3.3921   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -0.7322   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255    3.4191    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    4.2414   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5801    0.0092    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -1.3245   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -2.7248    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031   -5.5976   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138   -5.3720   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -4.1619   -3.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -4.5619    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -5.7290   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -5.7205   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    0.3378    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -0.4735    2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    0.0365    2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    0.0016    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1272    1.7856    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    1.7802   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8331    3.7357   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    3.6430   -2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    4.6127   -2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -4.3087    1.6749 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  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 51  1  0  0  0  0
  5 16  1  0  0  0  0
  5 52  1  0  0  0  0
  6 17  1  0  0  0  0
  6 53  1  0  0  0  0
  7 64  1  0  0  0  0
  9 24  2  0  0  0  0
 10 31  1  0  0  0  0
 10 71  1  0  0  0  0
 11 31  2  0  0  0  0
 12 21  1  0  0  0  0
 12 50  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 55  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 66  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 25 28  1  0  0  0  0
 25 31  1  0  0  0  0
 25 54  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 29  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  2  0  0  0  0
 30 32  1  0  0  0  0
 30 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 65  1  0  0  0  0
 34 36  1  0  0  0  0
 34 67  1  0  0  0  0
 35 37  1  0  0  0  0
 35 68  1  0  0  0  0
 36 37  2  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445114

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 1.51
10 -0.65
11 -0.57
12 -0.9
13 -0.73
14 0.03
15 0.28
16 0.28
17 0.28
18 0.28
19 0.56
2 -0.56
21 0.33
24 0.57
25 0.36
28 0.18
29 -0.18
3 -0.55
31 0.66
32 -0.15
33 -0.3
34 -0.15
35 -0.15
36 -0.15
37 -0.15
4 -0.68
5 -0.68
50 0.36
51 0.4
52 0.4
53 0.4
55 0.37
6 -0.68
64 0.5
65 0.15
66 0.27
67 0.15
68 0.15
69 0.15
7 -0.77
70 0.15
71 0.5
8 -0.7
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 10 acceptor
1 11 acceptor
1 13 donor
1 14 cation
1 14 donor
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 31 anion
3 23 26 27 hydrophobe
5 14 29 30 32 33 rings
6 2 15 16 17 18 19 rings
6 30 32 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0006CABA00000021

> <PUBCHEM_MMFF94_ENERGY>
50.6393

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.687

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18054783150927730986
100830 2 18337116760410361780
105312 117 18131071562371259508
11991303 11 18272088314344260887
12107183 9 18339069386040414106
12788726 201 17908140233012022406
14294032 229 18128834112623682715
14556957 393 17981038935890621647
14784336 7 17040073711091113022
15448158 71 18408888460134360552
15513586 35 17754182199295389181
15705408 1 16758569043546210791
18393751 57 18334303059237007651
21120745 212 17980764058637707351
21641784 216 17981322614270022239
3388396 114 17186162509432930932
3737641 26 10087340253853084461
376196 1 18192437364303469507
4173938 77 18264486192086474502
57724786 102 18336830797139332160
6058803 2 18339624729448842530
6608658 132 18123191478525317847

> <PUBCHEM_SHAPE_MULTIPOLES>
691.66
15.39
6.97
2.29
7.09
4.13
0.73
-16.41
-2.28
-4.97
3.55
-1.36
0.36
-5.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1426.544

> <PUBCHEM_SHAPE_VOLUME>
398.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$