56190673
  -OEChem-04252403093D

 48 50  0     1  0  0  0  0  0999 V2000
   -4.8375   -1.1739   -1.8802 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356    1.7398    1.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    2.2799   -1.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -0.0396    1.3900 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.2160    1.0600   -0.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -1.3613    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    0.9142    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    1.4525   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -2.2906    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    0.2922    2.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    1.3155    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    2.3922   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    2.2552   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -3.0314    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -2.4120   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685    2.7935   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    1.4731   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814    0.8687   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   -3.8938    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -3.2742   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    1.0216    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -4.0149   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    0.1272   -1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    0.4331    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -0.4612   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904   -0.3081    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872    1.8424    3.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558   -1.7651    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -1.3453    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    0.0810    3.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -0.3011    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    1.3538    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240    0.9155    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    2.8626   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    0.3491    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240    2.5700   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -2.9467    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   -1.8408   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    3.5267   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -4.4703    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082   -3.3683   -2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -4.6857   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713   -0.0029   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731    0.5074    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5282   -0.7671    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    2.4469    3.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518    0.8642    3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    2.3728    3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56190673

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.19
10 0.37
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.54
18 0.09
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 0.19
26 -0.15
27 0.28
3 -0.57
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.84
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.55
6 0.51
7 0.1
8 0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
6 18 21 23 24 25 26 rings
6 7 8 11 12 13 16 rings
6 9 14 15 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
035966D100000012

> <PUBCHEM_MMFF94_ENERGY>
110.9038

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17615691069472845902
11112662 9 18337398265429854852
11421498 54 18202012014025421856
11488393 25 18191311481692449058
12156800 1 17178888033118527798
12363563 72 17677606449974563377
12553582 1 17903365800983232218
12596599 1 17769932385809734307
12788726 201 17183631434324465060
133893 2 18338242539777791411
14747281 78 17168706315427962909
15635459 17 17821733805761509377
17138139 8 17696167572484182759
17974551 9 15620854372808395563
18981168 100 11455299823114883653
20645477 70 17967524692687292245
21315764 371 17844513599640844851
21421861 104 18268724817969414625
238 59 18186795872565917946
25222932 49 17241331420748595843
35225 105 17911809285801472439
463206 1 18057299869189075183
6287921 2 18129665188416046799
6438718 38 17832722535897595142
6669772 16 18260838133433907102
7097593 13 17771069289358992281

> <PUBCHEM_SHAPE_MULTIPOLES>
526.67
7.67
4.62
2.29
6.18
4.92
1.11
-2.99
-0.92
-3.86
-1.35
0.98
-0.72
-1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1137.352

> <PUBCHEM_SHAPE_VOLUME>
289.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$