49843203
  -OEChem-05191322073D

 31 32  0     0  0  0  0  0  0999 V2000
    2.5698    2.5771    0.8090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -2.7611   -0.0193 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    0.6130   -0.8431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -0.2795    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -0.6923    1.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -0.4205   -0.7186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -0.6218   -0.3582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8186   -0.8236    0.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -0.0711    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -0.2327   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    1.2207    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -1.1512   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -0.4760    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640    1.4323   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391   -0.9396   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.3522   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830    0.2489   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788    0.3187   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580    1.2787   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3656    0.8809   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0597   -0.4529    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    0.7495   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -1.0017   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758    2.4394   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   -1.7810   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -0.2613   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780   -1.5147    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    1.2188   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9355    2.2332   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3145    1.3804   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8685   -1.0684    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 18  1  0  0  0  0
  7 27  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49843203

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
174
89
34
133
172
175
48
163
51
68
118
93
67
69
30
148
84
103
101
75
52
31
5
125
65
72
92
138
2
54
96
122
45
71
8
23
143
66
134
155
102
135
41
167
111
37
27
124
6
149
177
158
10
141
170
126
171
11
43
98
166
35
82
144
57
42
140
128
74
150
104
130
109
129
113
62
110
173
88
64
44
18
159
97
147
15
12
36
50
132
151
58
176
145
21
99
70
146
33
90
153
116
165
86
136
161
49
162
26
100
139
76
4
24
115
3
25
156
108
157
105
121
40
20
107
154
55
81
91
164
112
95
160
32
83
78
61
142
79
59
168
85
60
77
22
14
117
17
63
119
169
47
46
56
80
87
53
131
19
29
152
7
13
120
106
28
123
94
73
9
38
137
39
114
127
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.34
11 0.18
12 0.18
13 0.57
14 -0.15
15 -0.15
16 0.18
17 0.17
18 -0.05
19 -0.15
2 -0.18
20 -0.14
21 0.38
24 0.15
25 0.15
26 0.37
27 0.4
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.06
4 -0.36
5 -0.57
6 -0.41
7 -0.52
8 -0.62
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
5 8 17 19 20 21 rings
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
7

> <PUBCHEM_CONFORMER_ID>
02F88C0300000001

> <PUBCHEM_MMFF94_ENERGY>
54.0355

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.068

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18049441750170290350
106641 1 15051728668790070813
11315181 36 10447927283417469623
11724838 91 12391509767756821872
12730499 353 18343581850131824970
12788726 201 17313381279260136715
12916748 109 17132117969562967781
13167372 99 18114460162791114361
13533116 47 18336267941453995970
14170010 4 18335140873943614376
14251752 14 17385724716372383921
14251764 18 18202568371414500522
14933364 13 18412544319195694789
15183329 4 17894629270873258545
15439362 3 18046911468787639632
17844677 252 18408881863238478553
18335252 114 18187374250638504893
18335252 98 18343576331383686259
20735858 18 10663821862966278628
21033648 29 18200035019541781040
220451 1 17894916235108557863
221357 26 18408324406121311736
22224240 67 14692571000722112848
22289505 5 18409733976033599732
23424782 7 18271520906441431827
23536379 177 18408041831891007419
23559900 14 18335707100286806008
29717793 49 16732696143564659772
3004659 81 17240486900859229402
3545911 37 18412826871612974349
4073 2 18059851731880490459
5758199 1 17275384322394515729
6025842 7 18336827584915848998
8272917 22 18335139812949646334

> <PUBCHEM_SHAPE_MULTIPOLES>
411.1
21.42
1.91
0.88
26.3
0.06
0.08
-4.02
-3.74
-2.48
0.28
-0.15
-0.06
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.075

> <PUBCHEM_SHAPE_VOLUME>
238.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$