69433468
  -OEChem-05062419133D

 37 38  0     0  0  0  0  0  0999 V2000
    1.3611    2.1322    0.9162 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -2.9686   -0.2056 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1371    2.6458   -0.6543 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0028    2.1096    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -3.7980    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -3.5933   -1.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -0.8987    1.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -1.7690   -0.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -0.3075   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    0.0771    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638   -2.0831    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -1.1533   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -0.8852    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652   -0.7776    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    0.9748   -1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9096    1.3166   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    1.4568    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912   -0.4349   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8859    0.0344    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    1.7868   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    2.3243    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    0.4327   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392    1.8123   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0892    1.5660    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -2.2866    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -1.6564   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -0.9789   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -1.7768    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    1.3584   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -1.5074   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043   -0.3941    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249    2.7850   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    3.4019    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895    0.0346   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5210    0.6900    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995    1.3564    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8717    2.3310    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  3  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69433468

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.09
11 -0.17
12 -0.18
13 0.72
14 -0.15
15 -0.15
16 0.08
17 0.18
18 -0.15
19 -0.15
2 1.45
20 -0.15
21 -0.15
22 -0.15
23 0.19
24 0.28
25 0.15
26 0.42
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
5 -0.65
6 -0.65
7 -0.57
8 -0.79
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
6 10 17 18 21 22 23 rings
6 9 14 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0423787C00000001

> <PUBCHEM_MMFF94_ENERGY>
66.5572

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.541

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17618785752208184142
10447042 23 9223226343259069328
10483366 6 18198919015667155206
11273773 38 18409452526384146588
11720765 8 17702669831343176974
11796584 16 13686284773352733125
12730499 353 18335708200130977011
12769317 202 18341040827093365075
12788726 201 17904464543860049835
12895836 83 18341891947682391312
12895837 130 18119253019913060524
13402501 40 18408604755911354421
13544653 18 10087647030577334630
13885169 86 18335429014040090692
13944108 23 18125160424863309281
14114211 80 18272660051610293861
14251751 18 10519988162424741011
14251764 75 18408888472481380345
14257110 125 18408601482950706485
1454969 45 18340200904159917351
14617045 38 18410857642420597173
14790565 3 18410577292393060640
151778 21 18338789031500917491
15342168 16 18341608184173940111
17834072 32 18410290345753978974
20465049 17 18339367374728131358
21033648 29 18340481283086355520
21365058 113 17481440278656853247
21756936 100 18263638631856193690
23559900 14 18048875192032597839
23845131 108 18259984873245149899
2637199 183 18409727374357571090
270888 7 18410291427848594500
3411729 13 18338800001321989239
4058900 60 18336557022996688003
444735 79 18043264616303464515
474 4 18341891853683850987
5252454 2 18338784680693681029
59682541 52 16701752544473457084
7808743 9 18336542832335083762

> <PUBCHEM_SHAPE_MULTIPOLES>
463.9
14.39
3.8
1.06
8.88
2.85
0.08
-14.52
-0.12
-1.51
-0.25
0.06
0.23
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
964.65

> <PUBCHEM_SHAPE_VOLUME>
267.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$