6438375
  -OEChem-04252411093D

 44 44  0     1  0  0  0  0  0999 V2000
   -3.9317   -1.5075    0.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    1.5922    1.3083 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6952    2.2486   -0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    1.5258   -0.1473 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4394   -1.0622    0.9579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -1.1812   -1.6658 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -2.0666   -0.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    0.5585   -0.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424    0.2067   -0.0695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6915    0.0375    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    1.7285   -1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    2.6670    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480    1.6131    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588   -1.2916    1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -0.9086   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -1.4945    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -1.3873   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -1.0777   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -2.0064   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413    0.3083   -0.6813 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4397    1.4975    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    0.1951   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559    0.8278    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305    0.0947    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248    1.0805   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    2.7673   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.5426   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    2.5160   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    2.6960    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    3.6114   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    1.6170    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680    0.8053    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625    2.5683    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -2.1436    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -1.3197    2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -0.5893    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -1.9021   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754   -0.7212   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.1372    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386   -1.8534   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -2.4113   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    0.3356   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    1.4114   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -0.1941   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  1  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 36  1  0  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 16  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6438375

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
11 0.5
12 0.5
13 0.5
14 0.18
15 0.57
16 0.01
17 -0.33
18 0.18
19 0.08
2 -0.9
20 0.16
21 0.91
3 -0.9
36 0.27
37 0.37
38 0.37
4 -1.01
41 0.15
43 0.36
44 0.36
5 0.03
6 -0.8
7 -0.57
8 -0.99
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
1 8 cation
1 8 donor
3 2 3 21 anion
3 5 7 16 cation
5 5 7 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00623DE700000001

> <PUBCHEM_MMFF94_ENERGY>
48.5936

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.875

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409722941782600849
10646746 165 18334860506704280710
11615756 256 18260841426830018364
11615756 56 18335425677166324080
11759241 127 18413109489272830975
12403259 415 18272655688066069720
12403260 363 18409442613889024002
12596599 1 17632313249758624948
12596602 18 14490772168557195244
12670546 177 17703791465614479454
12892183 10 11747231163779625606
13224815 77 18335422352576754861
13583140 156 14634871993387203677
14123250 116 18126007066165072457
14251751 93 18060416936675261910
14251764 38 18407761443198605628
1813 80 13470684871225428003
18186145 218 18335986367682111154
19930381 70 18051129495274003673
20449540 30 18202569458215326091
21524375 3 18341901839520016786
21709351 56 18341611482450601078
22749437 52 18261110815700361796
23114952 82 17915470388870500735
23227448 37 18336830797471686917
23557571 272 18115604754142551507
23559900 14 18197492927099721386
2838139 119 18335140917003998820
351380 180 18334576858553161650
3524813 1 18339926012745455720
474 4 18260271836561595876
5281201 14 18272661108098701230
9981440 41 18186800287956310186

> <PUBCHEM_SHAPE_MULTIPOLES>
389.66
9.64
2.74
1.34
4.42
0.83
-0.01
3.98
-1.61
-0.36
-0.19
-0.75
-0.1
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.499

> <PUBCHEM_SHAPE_VOLUME>
229.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$