52947313
  -OEChem-05092400323D

 35 36  0     0  0  0  0  0  0999 V2000
   -6.3660    0.7076   -0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615    2.3245    1.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -2.6007    0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070    1.1879   -0.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    0.8649   -2.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -0.6567    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    1.1700    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042    0.7060    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.7739    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008    0.2713   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -1.5553    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -1.1408    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8179   -1.0913   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516   -0.7951   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -1.4763    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    2.6316    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    0.4588    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -1.3442   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452    1.1211    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878   -0.6820   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.5506   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    0.1219   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    1.4100    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -1.8741    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   -2.6203   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5927   -1.8025   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    0.9019    1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7384    3.0198   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368    2.8159    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    3.2049    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -2.3033   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4395   -1.1374   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9251   -0.0551   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    2.5627    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576    0.6456   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  2  0  0  0  0
  4 21  1  0  0  0  0
  4 35  1  0  0  0  0
  5 22  3  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52947313

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 0.08
11 -0.15
12 -0.18
13 -0.15
14 0.08
15 0.47
16 0.14
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.08
22 0.49
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
31 0.15
32 0.15
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.56
6 0.03
7 -0.14
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 acceptor
1 4 donor
1 5 acceptor
6 6 7 8 10 11 13 rings
6 9 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
78

> <PUBCHEM_CONFORMER_ID>
0327E97100000001

> <PUBCHEM_MMFF94_ENERGY>
65.6148

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411698759829947929
11089746 13 18340482279270568470
11128504 68 14620793833804653688
11595378 159 16733259041340423533
11796584 16 12829207758778128721
12107183 9 17690560780304516995
12236239 1 18334294241437195919
12507557 5 17385733500044578429
12596602 18 16153716452349267425
12730499 353 18341339954686920874
13583140 156 17846500378186443439
14251751 18 7925622302376389405
14251764 38 18272378576497219393
14528608 73 18413105069651178287
14573314 32 18413674603678525870
14739800 52 18340468024558937680
15048467 5 18335139795210198412
1601671 61 17894634755525175894
17834072 33 18131068246661853391
17844677 252 18272940414000518881
17959699 21 18413671300822301584
19784866 170 17821447945681269930
21033648 29 18340201998299879179
221357 26 17988925561066505856
22289505 5 18202286888349197112
23227448 37 17986947651211381812
23402655 69 18201722851442015290
23557571 272 18131358484062645425
23559900 14 18343580758882655403
3472631 163 17986394387338316553
34797466 226 17846787316403499407
350125 39 18041838377680803810
3545911 37 18408044000918122147
4073 2 18259992603990869986
441001 317 18411139134634575859
474 4 17968101936117515355
5104073 3 18187367580248079907
542803 24 17704073971757575507
59755656 520 18186515540541839634
633830 44 18413101766963817630
6442390 28 18335700563800697034

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
13.76
2.16
1.05
1.63
0.46
0.27
5.52
0.97
0.23
-0.52
-0.49
0.14
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.356

> <PUBCHEM_SHAPE_VOLUME>
230.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$