69255390
  -OEChem-05042420423D

 73 77  0     1  0  0  0  0  0999 V2000
    0.5929   -1.2946    2.4011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -5.1242   -2.0111 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0356    1.8219    0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -0.4155    1.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8273   -1.3422   -1.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8236    2.7282   -1.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    0.0287    0.7383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286    0.8687   -0.6757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3056    1.7446    0.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -0.2353   -0.4936 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4376   -1.4561   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    0.7044    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -1.2442    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -0.5413    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256    0.4215   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    0.5511    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348   -2.6482   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -2.2056    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388   -0.3324   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -1.0244    1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7507    1.1206    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262   -3.6291   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.4094   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779   -0.6064    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -1.2986    2.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -1.0897    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    0.6104    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -0.3880   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    2.1712   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    1.1505    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227    2.7115   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2616    1.1587   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160    2.2010   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870    1.9676    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4773    0.8857   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317    2.8206   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646   -0.8748    1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9086   -0.4154   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2042    1.9214    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    2.1586   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0376   -0.6376    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6946    0.4663    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    0.7096   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    1.3558   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   -0.2484   -2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   -0.2272    2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    1.3592    2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -2.8090   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025   -2.0622    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    0.0173   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651   -4.1784   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -1.6753    3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062   -1.3061    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    2.5912   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788    0.7590    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143    3.5312   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435    2.1954   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    0.5281   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123    2.5830    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    1.5843    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    3.6303   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404    3.2751   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    2.2509   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6954   -1.6910    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3440   -0.0990    2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9865   -1.2991    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844   -1.2659   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9181    2.9584   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7968    2.6997   -2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1446    1.1080   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5015    2.3067   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3933   -1.6430    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5805    0.3467    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 27  1  0  0  0  0
  4 37  1  0  0  0  0
  5 28  2  0  0  0  0
  6 33  1  0  0  0  0
  6 40  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 28  1  0  0  0  0
  8 32  1  0  0  0  0
  8 34  1  0  0  0  0
  9 39  1  0  0  0  0
  9 42  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 21  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 22  2  0  0  0  0
 17 48  1  0  0  0  0
 18 23  2  0  0  0  0
 18 49  1  0  0  0  0
 19 24  2  0  0  0  0
 19 50  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  2  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 33  2  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
 32 35  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 34 36  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 38 41  2  0  0  0  0
 38 67  1  0  0  0  0
 39 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 41 42  1  0  0  0  0
 41 72  1  0  0  0  0
 42 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69255390

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
210
200
81
32
152
199
223
181
130
86
71
100
162
144
188
195
207
113
105
169
201
57
125
170
230
33
65
102
75
213
69
45
131
98
26
129
148
231
135
56
163
208
143
167
174
212
109
51
206
233
110
68
159
225
120
153
192
150
194
52
228
138
189
205
164
209
83
224
203
196
89
134
50
117
141
37
132
90
198
145
104
176
72
136
36
66
93
139
92
214
185
178
172
175
27
232
128
60
30
62
79
119
39
91
112
197
157
20
42
217
149
126
76
158
187
48
146
137
78
222
220
47
237
156
55
216
226
154
171
40
64
123
85
191
44
107
183
193
133
61
73
235
12
151
121
101
77
95
106
96
142
70
115
173
54
118
63
166
67
49
190
179
211
13
186
59
160
111
227
25
22
46
114
204
236
127
124
82
74
28
221
180
2
87
202
177
84
94
165
5
53
103
29
182
116
11
34
161
16
219
88
97
4
21
80
15
35
229
215
168
108
10
147
184
14
58
18
122
155
24
8
234
23
43
6
99
3
140
218
41
31
9
7
19
38
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.18
10 0.35
11 -0.14
12 0.57
13 0.12
14 -0.14
16 0.44
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 -0.14
22 0.18
23 -0.15
24 0.09
25 -0.15
26 -0.15
27 0.08
28 0.54
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.44
33 0.08
34 0.3
35 -0.14
37 0.28
38 -0.15
39 0.16
4 -0.36
40 0.28
41 -0.15
42 0.16
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.36
67 0.15
68 0.15
7 -0.48
72 0.15
73 0.15
8 -0.66
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 acceptor
5 7 10 11 12 13 rings
6 11 13 17 18 22 23 rings
6 14 19 20 24 25 26 rings
6 21 27 29 30 31 33 rings
6 9 35 38 39 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0420C0DE00000001

> <PUBCHEM_MMFF94_ENERGY>
160.4449

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.836

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603304869264924169
10906281 52 18334300863928412040
11607047 403 18187365394046526006
12522641 33 18410009945026040287
12539765 74 18260266347699432474
13811026 1 18333734615614174291
14118638 360 17632018555521359113
14150023 79 18410008831938453026
14849402 71 17968095365382743781
15392192 104 18411139160663134639
15840311 113 15502095254593414350
18335252 98 18412827998044665747
18608769 82 18186519934788495809
19315958 150 18411704253968630839
20105231 36 12391220661911020005
21033648 29 18128239276828171232
22149856 69 18130225939593996273
23576562 1 18050003591599695628
24771293 8 17967814960021207925
3418910 222 18409736145224959285
4058900 60 18411423904015226658
4073 2 18408887348165527299
4093350 32 18341328912183435059
4098825 35 18343016662980262827
4112364 45 15647061503276545238
45377200 153 15051438480242485797
46194498 28 18268145366820240223
504579 68 17060341829412042235
57527293 21 17968083253627644802
6081469 158 11671782668024697769
9962374 69 11530773630267167065

> <PUBCHEM_SHAPE_MULTIPOLES>
829.66
27.15
3.89
1.8
31.97
3.57
0.38
-20.88
-0.06
-5.86
-2.54
-1.36
0.75
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1802.841

> <PUBCHEM_SHAPE_VOLUME>
457.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$