171403789
  -OEChem-08082409523D

 44 45  0     0  0  0  0  0  0999 V2000
   -0.4885    2.1886    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    2.6778    0.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -0.1720    1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955   -0.5914   -0.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    1.4090   -0.7886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8331    0.5511    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    0.1808   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    0.0646   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    1.6119   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778   -0.8626   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    0.7468   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -0.7840   -2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    1.5308   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    0.9742    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -1.1662   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3377   -1.8931    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664    1.6416    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657    1.5901   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952    1.9649   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058   -0.7404    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -3.2422    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5167   -1.5913    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5759   -1.7435    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3115   -4.3456   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327    0.5857    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8657    0.7895    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337    1.5966   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392    2.6047    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -1.1268   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3507   -0.8922   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    0.6596   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -1.0887   -3.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    1.0840    1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -1.8124   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719    0.8285   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475   -1.8851    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3657   -1.6271    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    2.2538    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110    0.4936   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    1.9465   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118   -2.1005   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048   -2.3684    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6610   -1.2682    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018   -5.3241   -0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  3  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
171403789

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.3
16 0.2
17 -0.15
18 0.34
19 0.57
2 -0.57
20 0.56
21 -0.2
22 -0.14
23 -0.3
24 -0.18
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
38 0.15
4 0.29
41 0.15
42 0.15
43 0.15
44 0.18
5 -0.73
7 -0.15
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 23 hydrophobe
1 24 hydrophobe
1 3 acceptor
1 5 donor
4 6 10 16 21 hydrophobe
5 4 7 8 12 15 rings
6 7 8 11 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0A376A0D00000001

> <PUBCHEM_MMFF94_ENERGY>
49.7784

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.766

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18194985138301848699
11646440 116 17131829850741329352
117089 54 18263932201735772899
11796584 16 18336826386466661125
12124843 1 11675417687963793387
12643181 29 18408319965884165805
12717326 120 18340780294937268990
13165053 68 18189341346081507430
1361 4 18336545993885363530
13782708 43 18410291410663210449
13944108 23 8139046314691253839
14178184 131 18272082833955753671
14251751 18 18411983576728700665
14849402 71 16199281318833723288
14950920 106 17059787727713775915
15183329 4 13623535614801977228
15188451 53 18410009945004505925
15510800 12 18341890827587652695
15684393 108 17242184667921666479
17138139 8 17967529108082192395
19303781 99 18115584997736289579
20028762 73 18335140886380500146
20775438 99 17172088666597779081
20982279 24 17273993341987551998
21054139 6 17894631431057081906
21267235 1 17130983150317287310
21623969 137 17775284945609582076
21709351 56 12974190474313052600
21781051 124 17988370295822342862
229767 8 17755591782794803939
23569914 152 12471678433360955617
23569914 2 12542957800584368735
2747138 104 17846216623304700808
312425 54 17916880015081418577
316301 35 18339080509946869627
3178227 256 17275094004528516042
3711267 37 13038891275374430426
397830 11 18341321284168627960
4073 2 18272371919255251265
465052 167 18271520906583589968
5104073 3 18130513015551056241
5718773 13 18337951290078267179
6009941 240 17987799593052441313
7495541 125 18411419497109950284
7970288 3 18408323272560798639
8863177 126 18340770442043992089
9980921 52 16445284826240136874
999808 66 18343582915072334407

> <PUBCHEM_SHAPE_MULTIPOLES>
466.34
20.98
3.59
1.38
7.4
2.98
-0.28
20.9
5.37
8.53
0.38
-1.68
0.1
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.884

> <PUBCHEM_SHAPE_VOLUME>
263.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
