69761275
  -OEChem-04182423463D

 62 65  0     1  0  0  0  0  0999 V2000
   -2.8734    3.5744   -0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    1.6524    0.6602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300    0.0894   -1.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    1.4400   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -0.0530   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    2.0422   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    2.2578    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302    1.5428   -2.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -1.0725   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    2.6102   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    2.0188    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    3.1316    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -2.4929   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069    3.1548   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.5635    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    3.7143    0.9514 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3485   -3.3681   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -2.9327    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957    5.2241    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    2.9893    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119   -4.6835   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -4.2480    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -5.1233    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    0.6734    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -0.6286    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -1.5812    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052    0.9781   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -1.1734   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9223   -2.9077    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8944   -2.1201   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669   -3.8336    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543   -3.4388   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -0.3997   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314   -0.1099    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3257    1.9091   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    2.1753    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    3.3229   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    1.0946   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    1.0187   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    2.5853   -2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -0.7504   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -1.0655   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    2.6538   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    1.5825    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    3.5880   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    2.5369    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    3.5992    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   -3.0364   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.2594    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    5.7602    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    5.6402    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332    5.4394   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -5.3649   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -4.5904    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    1.3213    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -6.1473    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -0.9088    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2585    1.9535   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -3.2272    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6779   -1.8361   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323   -4.8576    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956   -4.1546   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  2 55  1  0  0  0  0
  3 27  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 13  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 14  1  0  0  0  0
 10 43  1  0  0  0  0
 11 15  2  0  0  0  0
 11 44  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  2  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 23  2  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 58  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  2  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69761275

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.57
10 -0.15
11 -0.15
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 0.2
17 -0.15
18 -0.15
2 -0.55
20 0.57
21 -0.15
22 -0.15
23 -0.15
24 0.12
25 -0.15
27 0.16
28 0.31
29 -0.15
3 -0.62
30 -0.15
31 -0.15
32 -0.15
4 0.14
43 0.15
44 0.15
45 0.15
46 0.15
48 0.15
49 0.15
53 0.15
54 0.15
55 0.37
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.14
60 0.15
61 0.15
62 0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 19 hydrophobe
1 2 donor
1 3 acceptor
3 4 7 8 hydrophobe
6 13 17 18 21 22 23 rings
6 26 28 29 30 31 32 rings
6 3 24 25 26 27 28 rings
6 6 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
042878FB00000001

> <PUBCHEM_MMFF94_ENERGY>
104.9955

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18194115218508995398
10928967 22 18128825316303560525
10940486 97 17687477767439758396
11136131 41 18334287670517223530
11186622 123 18338242561669196940
11204353 107 17109890487852997860
11285246 1 18042976380061831858
11374522 301 18046932620784291123
114674 6 17982169233833496801
13383661 66 17832723630993502499
1361 2 17907577278694704827
14040222 380 17765458795235763815
14904385 45 18336273366572996427
15250474 111 18265619780021342716
15320291 9 18336828567751339535
15320467 1 18194965368567807243
15968369 26 18047171214906666315
16628084 112 18192152603919402345
17909252 39 18341327872600474304
19301676 85 18267016168816611071
19319366 153 18267021855073340228
19958102 18 18189888713414570701
20028762 73 18196373834889303958
20156587 191 18260824931016266319
20775530 9 18338807697402269344
21049683 118 14612651615257737232
23559900 14 18339629093382885675
25222932 49 18200873010220305956
3146121 3 18119810215412717002
3246872 21 18197212766097880814
325973 47 18339643313381753911
3737641 26 18339094738635659296
3882209 13 18048565219325340842
4017518 198 16898208639111928820
437795 163 18338240371906321822
4408954 87 17842260743908932354
44344687 77 18188782772790393675
444735 86 18410293614488056214
463206 1 18196094567029885267
5309563 4 18270122456114589645
56611832 218 16318087157534872083
6422251 121 18336827614832888011
7970288 3 18412544348938784005
86090 222 18055072331112278216
9831232 110 18193833967736020343

> <PUBCHEM_SHAPE_MULTIPOLES>
642.71
14.08
8.64
1.3
10.86
3.76
-0.1
14.62
-3.93
-4.62
1.87
-0.71
-0.17
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1391.464

> <PUBCHEM_SHAPE_VOLUME>
351.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$