445995
  -OEChem-04192417183D

 39 38  0     1  0  0  0  0  0999 V2000
    2.8634    0.9472    0.7991 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.3461   -1.4485   -0.8277 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    1.2571    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -0.0474   -0.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   -0.0158    2.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    2.1664    0.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -2.4387    0.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -1.9540   -2.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -1.3655   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781    1.9242   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    0.6197   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    1.7137   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179   -0.2657    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    2.1239    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    1.0179   -2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -1.5542    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    1.9828   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -2.2808    1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -2.3824   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417    2.5343   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    2.5090    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.1137   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023    0.8758    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    0.2158    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    2.6345    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    1.2464   -2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -0.0667   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    1.3353   -2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    2.9782   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    1.4709   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -2.6265    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -1.6478    2.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -3.1504    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004   -3.2670   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -1.8554   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -2.7189   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    0.3875    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -3.3452    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -2.7619   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  5 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445995

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.51
10 0.14
11 0.14
12 -0.28
13 -0.29
14 -0.29
15 0.14
16 -0.28
17 0.42
18 0.14
19 0.14
2 1.51
24 0.15
25 0.15
3 -0.55
37 0.5
38 0.5
39 0.5
4 -0.54
5 -0.77
6 -0.7
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 15 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 16 18 19 hydrophobe
4 10 11 12 13 hydrophobe
4 2 7 8 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006CE2B00000003

> <PUBCHEM_MMFF94_ENERGY>
-30.1492

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.738

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18130213960867040353
10616163 171 18337107989959873449
11488393 25 18200330865937915190
117890 22 18411704304822305937
12596602 18 15554151675196112481
12633257 1 18408600344937575121
12670545 47 18341333297239218311
13533116 47 17775284950627326705
13911882 115 18269568276536887360
14081887 123 18408600357685157531
14251705 54 18338241577852758209
14251740 79 17614309678862482310
14251745 187 18335703870671898443
15635459 17 18342459201356651447
17834074 16 18410577275312918101
1813 80 17531536472676140077
20397935 3 17678476344140167339
20603629 256 16773220800500429210
20645477 70 17987784212146676860
20693207 138 18338242548510300756
23557571 272 18334861635948441873
23559900 14 18262243213818409292
49207404 50 18343295989898331952
568465 68 18130502054245708585
8809292 202 18264775354774387919
9709674 26 18412821361386614237

> <PUBCHEM_SHAPE_MULTIPOLES>
357.62
7.89
3.25
1.74
0.75
0.77
0.14
1.68
-1.18
-0.62
0.04
0.73
0.68
2.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.238

> <PUBCHEM_SHAPE_VOLUME>
227.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$