53316198
  -OEChem-05062419163D

 65 68  0     1  0  0  0  0  0999 V2000
    5.2962    4.0259    2.4009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -2.9275    1.4360 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -2.5357   -0.4056 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -4.1517    0.8979 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    3.4948    1.1008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    2.0298    1.0441 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933    3.7219   -0.3122 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -2.0837   -0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656   -1.5595   -2.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.6338   -0.5859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.5083   -1.5498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -0.0750   -1.2187 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    0.2062   -1.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0085   -2.1027   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -1.2427   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -0.3738   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -2.4543    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    1.1705   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -1.7238    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -3.5685   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    1.1582   -1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765   -1.6399   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -1.9224    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570    1.5546    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    1.6701   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537    1.2280   -1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -0.8375    1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -1.2346    2.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022    2.0078   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -2.8659    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    2.4384    1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    2.5539    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -0.1497    3.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    0.4991   -2.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -0.3481    3.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    2.9381    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957    2.0586   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259    2.7968    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925    0.5498   -2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7409    1.3296   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -2.5100   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463    0.4153   -2.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -3.3965    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -2.7377   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -0.7839   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -4.1920   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -3.9086   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517   -3.7757    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    2.0023   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475    1.2382   -2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    1.2037    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    1.3818   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -0.7077    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -1.3727    3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    2.7326    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1936    2.9351   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    0.5301    3.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -0.1130   -3.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    0.1858    4.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227    2.6584    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727   -0.0181   -3.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8260    1.3686   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3424   -3.3477   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655   -1.6766   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673   -2.8438    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 38  1  0  0  0  0
  6 38  1  0  0  0  0
  7 38  1  0  0  0  0
  8 22  1  0  0  0  0
  8 41  1  0  0  0  0
  9 22  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 19 27  2  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 28  2  0  0  0  0
 23 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 51  1  0  0  0  0
 25 32  2  0  0  0  0
 25 52  1  0  0  0  0
 26 29  1  0  0  0  0
 26 34  2  0  0  0  0
 27 33  1  0  0  0  0
 27 53  1  0  0  0  0
 28 35  1  0  0  0  0
 28 54  1  0  0  0  0
 29 37  2  0  0  0  0
 29 38  1  0  0  0  0
 31 36  2  0  0  0  0
 31 55  1  0  0  0  0
 32 36  1  0  0  0  0
 32 56  1  0  0  0  0
 33 35  2  0  0  0  0
 33 57  1  0  0  0  0
 34 39  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 37 40  1  0  0  0  0
 37 60  1  0  0  0  0
 39 40  2  0  0  0  0
 39 61  1  0  0  0  0
 40 62  1  0  0  0  0
 41 63  1  0  0  0  0
 41 64  1  0  0  0  0
 41 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316198

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
106
165
54
143
97
183
61
151
199
109
168
41
128
107
174
69
23
184
76
136
68
169
137
50
148
103
172
195
190
123
9
173
133
155
135
186
65
43
162
96
42
102
86
170
131
114
33
125
16
62
181
111
83
116
188
51
19
18
29
191
90
200
176
93
84
196
82
120
180
146
63
121
81
175
110
22
95
139
153
171
132
56
30
39
189
158
156
159
74
73
24
17
87
179
35
79
78
28
117
98
80
130
15
10
202
40
157
52
115
94
104
194
8
177
100
6
141
147
99
113
60
77
126
192
129
149
167
152
91
67
166
160
75
59
201
89
71
108
197
144
36
48
124
25
163
140
37
4
49
92
12
187
57
38
138
55
58
118
150
53
88
112
142
7
70
32
13
72
5
20
45
31
66
1
34
161
3
27
127
46
193
154
44
101
182
105
185
178
64
145
134
119
164
198
47
122
14
11
85
21
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 -0.18
10 -0.52
11 -0.7
12 -0.82
13 0.53
14 -0.04
15 -0.12
16 0.55
17 0.51
18 -0.14
19 -0.14
2 -0.34
20 0.14
21 0.51
22 0.71
23 -0.14
24 -0.15
25 -0.15
26 -0.14
27 -0.15
28 -0.15
29 -0.14
3 -0.34
30 1.16
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.18
37 -0.15
38 1.16
39 -0.15
4 -0.34
40 -0.15
41 0.28
45 0.4
5 -0.34
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.34
60 0.15
61 0.15
62 0.15
7 -0.34
8 -0.43
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 donor
1 9 acceptor
4 10 11 12 16 cation
6 10 11 13 14 15 16 rings
6 18 24 25 31 32 36 rings
6 19 23 27 28 33 35 rings
6 26 29 34 37 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032D8A6600000002

> <PUBCHEM_MMFF94_ENERGY>
111.7148

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18411425041532200459
12156800 1 17681240547086066257
12166972 35 17488732373252923654
12422481 6 17391400335787876161
12597179 24 18334844048083627884
12633046 712 17842031868848343270
12788726 201 17170124886900651589
14028597 1 16588850421826626251
14295345 954 18337378457262841824
14849402 71 18271516534360098164
20764821 26 18336283274634779672
21033648 144 18127420157813698542
21033648 29 18267014149970939644
23559900 14 18261110768745365700
244849 19 18410012165254528778
3380486 145 18119548745675356499
460360 51 18411989066050293876
469060 322 17982448505507490209
6086070 43 18411420571257917138
9981440 41 18268130115164576928

> <PUBCHEM_SHAPE_MULTIPOLES>
775.31
12.33
4.97
3.01
5.6
0.24
1.6
5.24
-3.39
1.88
1.79
-1.96
0.07
5.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1679.779

> <PUBCHEM_SHAPE_VOLUME>
425.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$