44246520
  -OEChem-05102421243D

 36 38  0     1  0  0  0  0  0999 V2000
    4.7413   -0.5612   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -0.5072   -1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -1.0387    0.2765 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4035    1.6891   -0.3354 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104   -1.3261    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -1.0583    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.7905    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    0.2446    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    0.4541   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -2.1561    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -2.1437   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    0.0154    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -0.6617   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    1.3674    0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -1.9572   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    1.2591   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    2.6412    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    2.7464    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.4595   -0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    0.3241   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -0.7254    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -2.3594    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -1.7226    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445   -0.1846    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -3.1695    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -1.9357   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -2.2832   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -3.0922   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    1.2942    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962   -2.8186   -0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    1.9381   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    3.5206    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    3.7164   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569    2.3233   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635    0.0080   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081   -1.3825   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44246520

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.28
10 -0.15
11 0.27
12 -0.04
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 -0.15
2 -0.53
20 -0.01
25 0.15
29 0.15
3 -0.81
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
4 -0.62
5 0.41
6 -0.14
7 0.45
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 cation
1 4 acceptor
5 1 12 16 19 20 rings
6 4 8 9 14 17 18 rings
6 6 8 9 10 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
02A325F800000001

> <PUBCHEM_MMFF94_ENERGY>
50.859

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411136952707053192
10616163 171 18412829079468959022
10670039 82 18334868203765840604
10756046 5 18270121184667321286
10871710 139 18261396615714563677
11640471 11 17822016388961088390
12107183 9 17829883236229495506
12173636 292 18197766714052751709
12788726 201 18340760464877109913
13583140 156 16660366986643398784
14739800 52 18192413372974869952
14787075 74 18041844038331746803
14790565 3 18054793871673023457
15183329 4 18334868182686714286
16994733 274 15575252360771016975
17134986 127 17545881529963150961
17492 54 18335128809206140333
17492 89 18408886205066170226
17959699 21 18040988527694891045
1813 80 13830140524356244528
20300324 65 18342459248522118328
20871999 31 18343294856348517741
21033648 29 15357688691614668630
21857420 4 15545106169286425910
221357 26 18272371992506825108
23114952 82 17702113460393787190
23227448 37 18409169878938782301
23352939 185 18129946792673656675
23366157 5 18045781178416541426
23402539 116 18411978087597277998
235170 7 17418106416358690260
23557571 272 18131356301644278615
23559900 14 18268423714924063784
2748010 2 17835500988959289699
4028521 119 18335138700204508518
474 4 17603589638333513266
6786 2 14256060366347481011
9709674 26 18341901749077627950
9981440 41 18333731325532530866

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
9.94
2.76
1.02
10.23
0.98
0.04
1.73
-3.83
-2.05
0.09
0.09
-0.08
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.073

> <PUBCHEM_SHAPE_VOLUME>
213.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$