69437412
  -OEChem-04202400253D

 64 67  0     1  0  0  0  0  0999 V2000
    9.7809    0.8175    0.3232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    1.3898   -1.4021 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064   -1.7785   -1.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9724    1.2511    1.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -3.3866   -0.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413   -0.6152    0.5878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3113    2.9448    0.0756 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    2.1227   -0.5293 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -0.1636    0.6254 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    1.9433    0.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437   -2.0095   -0.9200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9838   -2.9580    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5716   -1.2603   -0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213   -2.2583    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4517   -1.5195    1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -1.0323   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936    0.7377    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737    1.6029   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173   -1.2222   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487   -2.0301   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863    0.1695   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791    3.9424   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7067    3.1125    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    0.7825   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -0.0441   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -1.4441   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    0.6048    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    2.6301   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -4.1390   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    0.0705    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    0.8541   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1892   -0.4818    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    1.0852   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630   -0.2510    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864    0.5327    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191   -2.6284   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7172   -3.7742    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -3.4311    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191   -0.5512   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069   -1.9701   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427   -2.9961    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945   -1.5511    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2866   -2.2302    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4941   -0.9727    2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -0.3941   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -0.3963   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8909    1.2349   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345    1.5553   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    0.8179   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5811    3.8163   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1374    4.9562   -0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203    3.8737   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8507    4.1111    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4036    3.0013   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0051    2.4017    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -2.0409    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.9159    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    3.7103   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   -5.1976   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -3.9518    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -3.9802   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7948   -1.0937    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294    1.6978   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2137   -0.6878    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 31  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 28  2  0  0  0  0
  9 27  1  0  0  0  0
  9 30  1  0  0  0  0
  9 57  1  0  0  0  0
 10 27  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  2  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 56  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 62  1  0  0  0  0
 33 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 35  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69437412

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 -0.62
13 0.3
15 0.3
16 0.28
17 0.57
18 0.33
19 0.08
2 -0.19
20 0.08
21 -0.15
22 0.27
23 0.27
24 0.31
26 -0.15
27 0.41
28 0.47
29 0.28
3 -0.36
30 0.1
31 0.19
32 -0.15
33 -0.15
34 -0.15
35 0.18
4 -0.57
49 0.15
5 -0.36
56 0.15
57 0.4
58 0.15
6 -0.66
62 0.15
63 0.15
64 0.15
7 -0.81
8 -0.62
9 -0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 9 donor
3 8 10 28 cation
3 9 10 27 cation
6 19 20 21 24 25 26 rings
6 30 31 32 33 34 35 rings
6 6 11 12 13 14 15 rings
6 8 10 24 25 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
042387E400000016

> <PUBCHEM_MMFF94_ENERGY>
125.5102

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.998

> <PUBCHEM_SHAPE_FINGERPRINT>
11103572 155 18040992895925077554
11135926 11 18336819810481062047
11136131 41 18193274096419874139
11146851 88 18343300349965955673
11973863 73 18114169810396110264
12133447 93 18272380771884079044
13782708 43 13479672215542607528
14294032 229 18342730836885105742
14466204 15 18412545427175814393
14767858 380 8935012464325050978
14790565 3 18265339584528200885
14856354 85 18335701706103944111
15183329 4 18338793515726323718
15444296 121 18113903809390150627
15461852 350 17131824409165594949
20156587 191 18193557757708908382
23522609 53 17895773892521654076
3178227 256 18261679271970583730
335352 9 18338788044091333534
4938544 92 18410573994522315379
54039377 194 10953749898024886849
6086070 43 16988548118117366483
6371380 46 18272082851187330906
7226269 152 17632302318924471058

> <PUBCHEM_SHAPE_MULTIPOLES>
672.37
25.27
4.06
1.35
25.23
0.16
-0.37
-15.97
-7.72
-8.04
0.57
-0.91
0.3
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1432.152

> <PUBCHEM_SHAPE_VOLUME>
375.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$