69608267
  -OEChem-04252407293D

 56 59  0     0  0  0  0  0  0999 V2000
   -4.2755   -1.7650   -1.3505 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.0576    1.8465   -2.7389 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060    0.0061    1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436    4.7148   -0.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -1.8484    0.6585 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -4.1469    0.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -5.3189   -0.8812 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3019    1.9649   -0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4038    3.0318   -0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -1.3819    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223   -0.4601    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9782    1.4180    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -3.0262    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3255    1.7466    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -1.7534   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -0.5498    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -1.2924   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -0.0887    1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -2.9736   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -1.7714   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664    1.6401   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3449    2.1610    1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474   -0.4222    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -1.6359    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -4.1623   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8268    1.9480   -1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6051    2.4692    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148   -0.4820    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8461    2.3624   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    0.8144   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281    1.8675    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.6802    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -5.2408   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    4.3353   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    5.3129   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111    1.9070    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    1.8022    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -1.3122    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -2.3909   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -0.2556    2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    0.5505    2.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405   -0.9478   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798    1.3197   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1725    2.2470    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473   -2.4809    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -4.2371   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3990    2.7916    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020   -1.4255    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8271    2.6022   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    0.9571   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439    0.6382    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -6.1550   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    2.9052    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8949    5.0227   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623    5.3259    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714    6.3166   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 34  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 38  1  0  0  0  0
  6 13  2  0  0  0  0
  6 33  1  0  0  0  0
  7 25  1  0  0  0  0
  7 33  2  0  0  0  0
  8 30  1  0  0  0  0
  8 31  2  0  0  0  0
  9 31  1  0  0  0  0
  9 34  1  0  0  0  0
  9 53  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 24  2  3  0  0  0
 20 42  1  0  0  0  0
 21 26  1  0  0  0  0
 21 43  1  0  0  0  0
 22 27  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 30  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  2  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 32  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 35  1  0  0  0  0
 35 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69608267

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.18
10 0.1
11 0.08
12 0.42
13 0.41
14 -0.14
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 0.03
2 -0.19
20 -0.18
21 -0.15
22 -0.15
23 0.03
24 -0.18
25 0.16
26 0.19
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 0.16
31 0.43
32 -0.15
33 0.47
34 0.57
35 0.06
38 0.4
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.6
50 0.15
51 0.15
52 0.15
53 0.37
6 -0.62
7 -0.62
8 -0.62
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 donor
1 9 donor
3 5 6 13 cation
3 6 7 33 cation
6 10 11 15 16 17 18 rings
6 14 21 22 26 27 29 rings
6 6 7 13 19 25 33 rings
6 8 23 28 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
26

> <PUBCHEM_CONFORMER_ID>
0426234B00000001

> <PUBCHEM_MMFF94_ENERGY>
120.2972

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.885

> <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 18128246982522025680
10533779 1 18340480166865025928
10835480 77 18338239259098361691
11135609 127 18338513049856255515
11135609 187 18341331183920233866
11297010 23 18200319801939495206
12107183 9 18410853296926505010
12124843 1 17845944043216101988
12342043 65 10952044524945588979
12888983 3 17823688677665616413
13008946 282 18044933476980062466
13165053 182 18265040513714076735
13673619 4 11095874952484390987
14117953 113 18341337700340202174
14415360 78 18340476884987382292
15198563 99 17410206635603805902
15276724 80 18196650692987434637
19053607 189 18270110336159693850
20691028 202 18340485694613815040
21033648 29 17603874394528783102
21133410 38 17986977179428567152
21585482 111 18335424625580663236
21772523 7 18041541569919137853
21779490 71 18335141947015643189
23516275 100 18259701177227502925
23522609 53 17416420758017648665
23569914 2 16952780919325469741
23729417 116 16541875590652452431
3534868 343 17486216617001872723
3918712 181 18412547634905861312
393628 194 18337953514512721764
397830 11 18188790370434228035
4169191 19 18341054026150585673
4258327 124 18344146978097642131
4366758 26 17974294523804934812
57634706 306 18334857195063475931
6327066 14 18411703222960305770
6898599 12 18201998859099990639
7970288 3 8757103232539835920

> <PUBCHEM_SHAPE_MULTIPOLES>
678.24
28.63
7.4
1.37
18.34
1.29
-0.17
-49.28
-5.27
-15.37
-2.27
3.29
-0.29
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1462.385

> <PUBCHEM_SHAPE_VOLUME>
370.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$