84951
  -OEChem-10201904513D

 34 33  0     1  0  0  0  0  0999 V2000
   -5.2807   -0.8752   -0.0804 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -1.3029    0.0025 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    0.6403   -1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    0.7387    1.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    2.9419    0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    0.0890    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0849    0.0232   -0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    2.2569   -0.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -0.8207   -1.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -2.3604    0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6206   -0.5233    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -1.4323    1.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -2.5133   -0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450   -1.2820   -0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    0.6415   -0.1124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7881    0.8513    0.4228 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6956    1.6254    0.4163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7635   -0.1840   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    1.3996   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819    0.0860    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -0.3604    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    1.8535    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    1.5941    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -1.1917    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -0.1383   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    0.0184    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861   -0.7349   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -0.2168   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657   -0.1458    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    2.9645   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977   -1.2608   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456   -3.1248    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074   -2.1191    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -3.4279   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84951

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.51
10 -0.77
11 -0.7
12 -0.77
13 -0.77
14 -0.7
15 0.28
16 0.28
17 0.34
18 0.28
19 0.45
2 1.51
20 0.34
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.5
32 0.5
33 0.5
34 0.5
4 -0.68
5 -0.68
6 -0.55
7 -0.55
8 -0.57
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 8 acceptor
1 9 acceptor
4 1 9 10 11 anion
4 2 12 13 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00014BD700000001

> <PUBCHEM_MMFF94_ENERGY>
-35.214

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.22

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9583514330739393210
10753850 27 18335699429480503146
11069576 57 16951396621370198178
12390115 104 8430305892131511685
12555020 224 18336820974987333279
12596602 18 16702297962328638882
12839892 36 17060341816574678743
12892183 10 16988279760213279890
13533116 47 18201438112179448712
13544592 145 17676206909269723841
13685833 64 18335424573111737851
13955234 65 18196090169147723400
14123256 34 18412271618594791190
1420 369 18343302548366017058
14251740 57 17845663538828284030
14528608 73 8070029960824367003
15183329 4 17821722798150544137
17857418 61 18342738524612788367
17862501 102 17917994988195872713
17959699 21 10809351044148433606
18222031 100 18410573972852092432
193927 3 18272099296079290158
19784866 240 18412269423581347852
20388580 30 18259989275528112028
20645477 70 18260267486007703304
20871999 31 16226044453243493556
21150785 3 13407081422673497315
21637258 2 18410847742567816170
23016692 55 18411428293270901478
23402539 116 17846779629182510365
23559900 14 18265331883810029513
2838139 119 9007053539734135618
2916195 48 11383838164706277423
293599 30 8214139659805437336
3004659 81 18187085057525915558
3421961 26 18341048609711658376
3472631 163 11314321541860967466
34797466 226 16443634609362389765
351380 3 18411699864127146566
4072396 5 17060345128168647109
465052 167 18341901809090924334
5104073 3 17988371463589113409
543368 44 11386370348649021575
559249 180 18343303626898602657
6025842 7 18262242243657421452
76465 3 18411982459552251305
77188 2 18411702093094639888
7970288 3 18337669703374806858
960060 61 17530970198043225334

> <PUBCHEM_SHAPE_MULTIPOLES>
348.86
14.85
2.4
1.14
4.94
0.31
-0.07
-12.25
0.38
-1.8
0.1
0.26
-0.07
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.016

> <PUBCHEM_SHAPE_VOLUME>
218.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$