54698175
  -OEChem-09292114313D

 65 70  0     1  0  0  0  0  0999 V2000
   10.9965   -0.1976    0.3682 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6489    1.8890    0.8711 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9526    1.3001   -1.1998 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016    1.9553    1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571    0.6601   -1.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    0.2479    2.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -0.5481    0.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -1.7710    0.6451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7489   -0.8809    0.8648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2717   -0.5142    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -2.6755   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056   -2.0757    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -2.9300   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -1.4434    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767    0.3518    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5743   -2.3953   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -4.0324   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    1.0145   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -0.7481   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.8377    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3062    0.8255    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0169   -3.5011   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991   -4.3154   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5431    2.2042   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -0.4468   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739   -1.5366    1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2244    2.6403    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -0.8410    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083    2.9330   -1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0524    3.7636    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5349    4.0614   -1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2063    4.4758   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    0.1652   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    0.3629   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035    1.3152    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925   -0.4059   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9797    1.4988    0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -0.2223   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8623    0.7301   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3338    0.9243   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -2.3159    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148   -1.2296    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    0.0182   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    0.1770    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982   -2.2337   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -3.6314   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156   -1.7858    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   -4.6826   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -0.4281   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -2.3800    2.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0781   -3.7256   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411   -5.1744   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415    0.0994   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -1.8463    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220    2.6452   -2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    1.4629   -2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5732    4.0827    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6567    4.6144   -2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8477    5.3515   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    1.1545   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364   -0.3987   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246    1.9188    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6230   -1.1534   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    2.2452    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0487   -0.8266   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 40  1  0  0  0  0
  3 40  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 18  1  0  0  0  0
  5 56  1  0  0  0  0
  6 21  2  0  0  0  0
  7 28  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 13  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 47  1  0  0  0  0
 17 23  1  0  0  0  0
 17 48  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 49  1  0  0  0  0
 20 26  2  0  0  0  0
 20 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  1  0  0  0  0
 24 29  2  0  0  0  0
 25 28  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  1  0  0  0  0
 30 57  1  0  0  0  0
 31 32  2  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 62  1  0  0  0  0
 36 38  2  0  0  0  0
 36 63  1  0  0  0  0
 37 39  2  0  0  0  0
 37 64  1  0  0  0  0
 38 39  1  0  0  0  0
 38 65  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54698175

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.34
11 0.14
12 -0.14
13 -0.14
14 -0.14
15 -0.12
16 -0.15
17 -0.15
18 0.05
19 -0.15
2 -0.34
20 -0.15
21 0.71
22 -0.15
23 -0.15
24 0.03
25 -0.15
26 -0.15
27 0.08
28 0.08
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 0.42
34 -0.14
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.14
4 -0.23
40 1.16
47 0.15
48 0.15
49 0.15
5 -0.53
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.45
57 0.15
58 0.15
59 0.15
6 -0.57
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.36
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 5 donor
1 6 acceptor
1 7 acceptor
6 12 13 16 17 22 23 rings
6 14 19 20 25 26 28 rings
6 24 27 29 30 31 32 rings
6 34 35 36 37 38 39 rings
6 4 15 18 21 24 27 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342A0BF00000003

> <PUBCHEM_MMFF94_ENERGY>
128.4093

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.722

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 1 17969214552203228565
10930396 42 15791736266237429261
11181472 205 18113620076616357308
11411753 29 17345749836277284355
11578821 258 18338237180783239364
12013929 27 11959427008515660433
12082328 90 17561091319234218446
12089408 11 18260548953560128090
12664476 115 17989490749040656451
12988421 55 16008748000769921219
13911987 19 18127404563472943665
14118638 360 18334566967080890723
14294032 229 18335134306843530422
14512766 119 18343302574062110777
14747282 140 18268720424767406737
15065858 18 17988925592644922478
15264996 74 18336816560182355895
15328684 2 18114723989541036538
15347591 1 18337107861306981931
15419008 91 17846204610486870104
15554971 5 18335138744108892254
15685185 35 18199753553757145409
1577012 14 18260825995492676106
16114785 44 16009854049970924431
16992828 155 18114455661976729173
19304152 47 18187373117073074763
20609170 92 18202567259435521831
21223535 225 18259988184410843572
21756936 100 18040441001249098603
21781055 127 17458357308733559094
21792938 703 12247380325122347638
21927370 108 18118693356132250003
23516275 100 17609207958480768077
23523766 6 17477196598457170295
24771293 8 18040434404579868566
3525247 18 17247503786727666053
4353968 344 18270395113566049575
44280117 145 18340206413558492390
4461854 278 11747230047700767304
44802255 64 18201719548718167095
44880568 143 18339083791587097492
54039377 194 10591748892265351880
58083652 198 16009028445086044366
5937810 71 18413108350980046136
6201320 215 18335699404249315016
9962374 69 12751237026510076962

> <PUBCHEM_SHAPE_MULTIPOLES>
777.88
34.03
5.14
1.69
111.66
0.5
0.43
28.83
-4.56
-18.13
-2.42
-2.34
0.23
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1735.006

> <PUBCHEM_SHAPE_VOLUME>
413

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$