69760929
  -OEChem-04202404193D

 55 57  0     1  0  0  0  0  0999 V2000
    0.6712    3.0564    0.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    1.2270   -0.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.8653    1.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110   -2.0754    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -0.8553    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -3.3709   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -1.8176   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -2.3320    1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516    2.5312   -0.5552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0391    1.3517   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332   -0.1254    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -0.4817   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -3.7643    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    0.9780    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    0.6217   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    3.8673   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    2.3132    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    4.2499   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    0.7223   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -0.3725   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -0.8553   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    1.2998    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878   -0.1972    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412   -1.9617   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515   -0.6770    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070   -2.4205   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5128   -1.7769    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702   -4.2118   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -3.2698   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6603   -2.6384   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -1.7279   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260   -0.8932   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077   -3.2140    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5112   -1.4879    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -2.5135    2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    2.6669   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -0.3724    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -1.0340   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -3.9836    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -4.6691   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -2.9816    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    1.5310    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281    0.8995   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    3.8230    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173    4.6739   -0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    4.3030   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410    3.5330   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782    5.2328   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    0.7278   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -0.8564   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405    2.1519    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -2.4726   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249   -0.1905    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397   -3.2756   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012   -2.1279    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  2 49  1  0  0  0  0
  3 22  2  0  0  0  0
  3 23  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 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  2  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 51  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69760929

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.14
11 -0.15
12 -0.15
14 -0.15
15 -0.15
17 0.57
19 0.12
2 -0.55
20 -0.15
22 0.16
23 0.31
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.62
37 0.15
38 0.15
4 0.14
42 0.15
43 0.15
49 0.37
5 -0.14
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 13 hydrophobe
1 18 hydrophobe
1 2 donor
1 3 acceptor
3 4 7 8 hydrophobe
6 21 23 24 25 26 27 rings
6 3 19 20 21 22 23 rings
6 5 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
042877A100000001

> <PUBCHEM_MMFF94_ENERGY>
84.6023

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18337095771727359221
10928967 22 18333735740379304058
10940486 97 18116446847132535988
11135609 12 18410289237800161528
11135926 11 17905042904192682453
11796584 16 18121497956632198394
11809386 21 18187641345621083746
11828532 37 18043253655178322019
12107183 9 18269291191702471667
12422481 6 17775298152813722767
12760667 363 18411979170271772159
13402501 40 18412545422485961918
13631057 29 18335419037426322954
14659021 117 18335697256401131232
14844126 61 18336266747769176833
14866123 147 18339647733635668569
14950920 106 16486969643541106386
15352361 1 18411138081966927887
15927050 60 17979912714715604653
17492 89 18410573985753253788
17780758 139 17988646267917000121
19611394 137 18340195376626068088
21133410 52 17047094076266341228
21133410 58 17979056500037962047
21133410 62 14951502025152542878
23424784 1240 18129949971145381462
23559900 14 18194956581850014793
25122255 55 18410013247317703562
3089732 80 18411983568171116174
316301 35 18411415086626741954
3383291 50 18339358553424396673
3421961 26 18196653123517132065
4015057 19 17629453372776407912
4073 2 18268425738412056200
437815 12 18410285943987494285
44062 13 18337391522120631624
4408954 64 16955964130306008617
463206 1 18115869775120767339
484985 159 18335416812585855941
508706 21 18340483353270914038
5104073 3 18130217161049744736
5309563 4 18411136969823787791
54583773 228 18410301295071477222
56633871 153 18269843176104128675
59755656 520 18048872992635147205
613672 6 18265031699976525387
6431902 208 18411696561313289238
7970288 3 18338516447091315403
8863177 126 18343304726510924886

> <PUBCHEM_SHAPE_MULTIPOLES>
539.82
14.86
4.89
1.25
15.78
2.17
0.11
-14.67
1
-5.93
-0.23
-0.35
-0.18
1.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1153.631

> <PUBCHEM_SHAPE_VOLUME>
298.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$