6438401
  -OEChem-08092309063D

 89 92  0     1  0  0  0  0  0999 V2000
   -6.9157    2.7064    2.1075 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    2.8385    0.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    0.8556   -0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -1.5999    0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    1.3985    2.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867    0.5923   -2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -3.4351    1.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530   -3.2876   -2.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1739    2.0282    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -0.3026   -0.3430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -2.8478   -0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570    2.6410   -0.4985 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2922    1.4827    0.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2138    3.0566    0.0425 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0966    2.2151   -0.5671 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2618    0.7179   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    4.5435   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    2.8661   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6023    1.1026   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365   -0.3895   -1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    2.0589   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    0.5813    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172    0.3799   -1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515   -1.1123   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -0.9106    1.5140 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0918   -0.7276   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -1.3319    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    1.3895   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -0.9669    3.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723    0.5459   -1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972   -1.6228    4.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -1.3716    3.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -2.8546    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -3.4913   -0.6710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8610   -1.3388   -0.8422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0866   -3.9589   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -1.6975    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -2.5671   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -2.6216   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443   -0.7012    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9774    0.4142    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1574   -0.8941   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0237    1.3366    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2036    0.0281   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1367    1.1435    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1000    3.1085   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    2.8941   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304    0.9615    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    2.9274    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    2.1113   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036    4.7534   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198    4.9281    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    5.1293    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    3.0013    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    3.8555   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    1.9573   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.6954   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    2.0141   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5612    0.6782   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199   -1.9738   -2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -1.1055    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8042   -1.2904   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -2.4216    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307   -0.9374    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    1.4118    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    0.1206    3.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -2.7040    4.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -1.2032    4.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031   -1.4584    5.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -2.4550    3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8835   -1.0755    4.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -0.8863    2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -4.3809   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -0.9780   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -0.2808    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -4.5823   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   -4.5647    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -1.7818    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   -2.6909   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -1.6694   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -2.3900   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189   -3.1405   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897   -2.2470    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090    0.5619    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204   -1.7580   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0676   -0.1295   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1827    3.6884   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1484    2.7309   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9576    3.7652   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 43  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 25  1  0  0  0  0
  4 33  1  0  0  0  0
  5 22  2  0  0  0  0
  6 30  2  0  0  0  0
  7 33  2  0  0  0  0
  8 38  2  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 30  1  0  0  0  0
 10 35  1  0  0  0  0
 10 75  1  0  0  0  0
 11 36  1  0  0  0  0
 11 38  1  0  0  0  0
 11 83  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 47  1  0  0  0  0
 13 16  1  0  0  0  0
 13 48  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 49  1  0  0  0  0
 15 18  1  0  0  0  0
 15 50  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 21  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 23  1  0  0  0  0
 19 56  1  0  0  0  0
 20 24  2  0  0  0  0
 20 57  1  0  0  0  0
 21 28  2  0  0  0  0
 21 58  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 59  1  0  0  0  0
 24 26  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 29  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 30  1  0  0  0  0
 28 65  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 34 39  1  0  0  0  0
 34 73  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 74  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 40  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 84  1  0  0  0  0
 42 44  2  0  0  0  0
 42 85  1  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
 44 86  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6438401

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
93
227
70
125
58
82
217
168
210
115
66
193
211
97
135
195
59
34
233
51
215
142
244
162
19
238
163
74
39
232
69
126
110
219
183
116
229
179
154
185
55
14
248
18
118
149
164
138
222
13
157
172
40
159
117
225
103
35
208
78
31
62
60
130
247
242
41
129
200
43
32
196
122
152
206
177
236
88
140
63
53
180
79
249
155
3
91
52
144
57
123
92
212
128
221
96
127
156
11
12
45
239
54
95
15
188
146
224
254
104
27
100
36
237
5
190
133
192
99
214
107
20
173
153
68
8
29
194
166
171
161
213
49
6
234
83
228
124
108
75
174
245
209
33
42
252
167
24
145
205
143
253
67
4
65
37
71
77
64
48
216
191
137
56
175
241
101
50
112
198
220
141
204
134
151
7
207
30
86
84
23
61
114
226
169
243
231
46
176
235
170
106
246
22
2
44
105
113
81
150
25
109
251
111
98
165
199
189
187
240
197
73
76
120
72
47
148
121
28
87
182
178
203
139
202
102
38
223
21
184
26
186
80
158
160
250
181
119
9
85
90
136
201
89
16
131
17
10
147
94
230
218
132

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 -0.18
10 -0.73
11 -0.73
12 -0.05
13 0.08
14 0.09
15 0.28
16 -0.03
18 0.14
19 -0.15
2 -0.3
20 -0.15
21 -0.29
22 0.66
23 -0.15
24 -0.15
25 0.34
26 -0.15
28 -0.14
3 -0.43
30 0.62
33 0.66
34 0.06
35 0.36
36 0.3
37 0.14
38 0.57
4 -0.43
40 -0.14
41 -0.15
42 -0.15
43 0.18
44 -0.15
45 0.08
46 0.28
47 0.1
48 0.1
5 -0.57
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
62 0.15
65 0.15
7 -0.57
75 0.37
8 -0.57
83 0.37
84 0.15
85 0.15
86 0.15
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 11 donor
1 17 hydrophobe
1 2 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 29 31 32 hydrophobe
6 16 19 20 23 24 26 rings
6 40 41 42 43 44 45 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00623E0100000001

> <PUBCHEM_MMFF94_ENERGY>
112.0332

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.905

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17603584144885966116
10483366 6 18411991252168009934
10674148 151 18272371992849560560
11607047 403 12396290462122288520
12013929 112 18272944795284302206
12098696 120 18412832378225226105
12133447 93 18272931601028210423
12838863 1 10231754466068176125
13947947 73 16773525378253905884
14017579 104 17917136308127426664
14400156 260 18260545646013752752
15001296 14 18117830230285788862
15320295 40 12895078379411691814
15776043 110 18334303071990339897
16112460 7 18409161147338549291
19053607 189 18200869579374827611
4144715 1 17903926891675192062
437795 70 18337400439485224702

> <PUBCHEM_SHAPE_MULTIPOLES>
891.61
25.37
4.81
2.71
27.66
0
-2.57
14.26
4.85
0.72
0.46
-4.42
-1.76
-2.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1849.893

> <PUBCHEM_SHAPE_VOLUME>
504.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
