6437838
  -OEChem-05122420093D

 67 67  0     1  0  0  0  0  0999 V2000
   -5.5607   -0.6037   -1.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    0.5041    1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -2.2782    0.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220   -3.0402   -0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980    0.8607   -0.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7959    0.1282    0.8964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5166   -0.1348   -0.4519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6356    1.0890    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258   -1.1718   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280    0.7312    1.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    0.9021    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    0.4911   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    1.6280   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2394   -2.5267    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    2.9105    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9016   -0.9517   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    2.5459   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    1.9219    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661   -0.8100   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    2.0129   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    1.8024    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -0.4343    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233   -1.8366   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080   -0.0277    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376   -1.3583    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    2.8221   -1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0570   -1.8989   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -1.3569   -1.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683    0.7252    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4772   -2.6454    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520   -0.8280    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136    0.8127   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372    2.0631    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5454    0.0447    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1855    0.9354    2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1721    1.6717    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    1.3794   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    2.5036   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2116   -2.7791   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3003   -2.5291    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8572   -3.3405   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486    3.1051    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    3.8526    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1438    0.0322   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782    2.8664    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223   -0.7045   -2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    1.8734    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615    0.8824    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128   -0.8689    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -1.2003    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -0.3046    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3774    1.8466   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    3.8053   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    2.8465   -2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516    2.0696   -2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -1.8654   -2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.5905   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -2.0792   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2843   -2.2586   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9401   -1.3729   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8987   -2.7576   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6158   -0.2121   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896    1.4366   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1009    1.1564    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994   -3.3901    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803   -3.0981    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   -1.7863    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 46  1  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 23  2  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  5 52  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  2  0  0  0  0
  8 33  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 27  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 19 28  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6437838

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
11 -0.14
12 -0.04
13 0.28
14 0.14
15 0.28
16 -0.29
17 -0.28
18 -0.15
19 -0.12
2 -0.36
20 -0.29
21 -0.29
22 0.14
23 0.54
24 0.18
25 0.09
26 0.14
27 0.14
28 0.14
29 0.28
3 -0.36
30 0.28
33 0.15
4 -0.57
44 0.15
45 0.15
46 0.4
47 0.15
48 0.15
5 -0.6
52 0.4
6 0.14
7 0.42
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 22 hydrophobe
1 26 hydrophobe
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
6 5 12 19 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
00623BCE00000009

> <PUBCHEM_MMFF94_ENERGY>
70.1135

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.981

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13901912198190080945
10670039 82 15430026652960716677
10674148 151 11169913901346434060
10883706 17 18267305520694900315
10939801 23 17845650477505415996
10981352 41 18339927022347444246
11146346 60 17416990399403951865
11146851 88 18271809051323148239
11828532 37 17386582378418154787
12838863 1 18408880703117787138
13782708 43 18040721376750876781
14394314 77 18131359566247406705
14537116 161 12468354660907358734
15119646 104 18412553110566767585
15183329 4 18409458002946626301
15274700 208 16701447018581800266
15320294 125 17846495976535919749
15326923 82 18335698382105328628
15350500 16 18040991805134954186
15357212 105 13756919677518679370
1768 124 18343586218166007078
190975 80 18272932717635701248
20028762 73 18341336578832180774
2026 5 18261390014803464971
20691028 202 9727337031426314490
21133410 58 18041559247244754915
21197605 99 18272090474965817054
21315764 119 15647059265244961065
23569943 247 18408606934066253987
3014063 24 18411140216486585260
3711267 37 12324238348293792879
38570 142 8934995971197219964
406291 66 18335981961383626666
439807 62 18411984689610598717
57035037 87 13912614913848477108
5718773 13 18411419510110448397
59682541 35 17704068517149304672
59682541 52 16370438951859305305
6004065 56 18412545435570921176
6438161 24 18342455976521955757
96874 4 18341891905260355927
9689198 14 9511457844787424349

> <PUBCHEM_SHAPE_MULTIPOLES>
588.93
30.12
3.34
1.63
33.87
0.1
0.09
22.9
1.44
-2.35
-0.13
-0.03
0.09
-2.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1178.422

> <PUBCHEM_SHAPE_VOLUME>
347.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$