68236399
  -OEChem-04202400253D

 51 54  0     1  0  0  0  0  0999 V2000
   -4.4010   -2.3549    0.0521 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    2.9908    0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -2.2976    0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571   -0.0735   -0.6214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    1.6355    0.9333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7471    0.3549    1.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -0.5996   -0.1670 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072    0.9254   -0.3591 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.7357   -0.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    0.1358   -1.2582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6501    1.6429   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -0.7132   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135   -0.3166   -2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622    2.1544    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    0.6195    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -0.2720   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -1.9226   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -1.0403   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -2.6907    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534    2.1907    2.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961   -2.2496    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457   -0.2642    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -1.2311    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -0.4596    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -0.9897    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5711    0.6851    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8812   -0.4391    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376    1.5117   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    1.4040   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0248    0.9279    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    2.1897   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    1.9221   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -0.1663   -3.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746   -1.3801   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166    0.2409   -3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    0.6496   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -3.6321    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515    2.8151    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109    2.7999    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137    1.3765    2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -2.8980    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3693   -0.3726    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0551    0.8784    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    0.2916   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -1.9331    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110   -1.2807    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465    2.4603   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    2.3661   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5206    0.5448   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2429    1.9979    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4647    0.4313    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  7 44  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 24  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68236399

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 0.39
11 0.06
12 -0.14
14 0.57
15 0.56
16 -0.15
17 0.19
18 0.12
19 -0.15
2 -0.57
20 0.3
21 -0.15
22 -0.2
23 0.62
24 0.19
25 -0.11
26 -0.18
27 -0.15
28 -0.3
29 0.4
3 -0.57
30 0.18
36 0.15
37 0.15
4 -0.7
41 0.15
42 0.4
43 0.4
44 0.37
45 0.15
46 0.15
47 0.15
48 0.06
5 -0.42
6 -0.85
7 -0.55
8 0.29
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 6 donor
1 7 donor
3 8 9 29 cation
5 8 22 26 27 28 rings
6 12 16 17 18 19 21 rings
6 4 5 10 11 14 15 rings
6 8 9 22 24 25 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0411346F00000004

> <PUBCHEM_MMFF94_ENERGY>
86.7759

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17603585222674668362
100830 39 18334856108858509100
10369192 42 18060420218162235831
10411042 1 17832988622239755635
106641 1 18113343016449321859
10670039 82 18413100671604699768
11315181 36 18336543905939803382
11578080 2 16486429676701055789
12082328 90 17989486338003819926
12342043 65 14259632933330486631
12788726 201 17774442655336595977
13631057 29 18262513827240371395
14394314 77 18341055112256027089
14849402 71 18188214324898933812
15021287 119 17022621996494818020
15183329 4 18334288773954020356
15188451 53 13190348984498119993
15289351 153 18269829991393540704
15352257 5 12252175243929121688
15400415 2 18187924054224586162
15604295 49 18129375085952799840
1577012 14 18411695470554645474
18336668 15 18186523206641868493
18603816 31 12540701465759439537
18608769 82 18335704991901417099
21033648 144 18187636977465764463
21033648 29 17916852626307022202
21033650 10 17131833149229149139
21236236 1 18335137626252071239
21756936 100 18343584032243807655
21774942 28 17917436389624863648
21927370 108 17750243676532208339
23198884 109 18201718448657366839
23559900 14 18337944705840343064
23569943 247 16517066460308361474
2838139 119 18341888606751898348
328310 18 17489595540898265473
392239 28 18265635294059979297
397830 11 12613327520546815398
4073 2 17386288818057808858
4098825 35 17703515393838418126
445580 204 18202004313449395840
5104073 3 18114177558227410322
543368 44 18412542098470690925
5937810 71 18189913066511888412
6299153 45 18261951843886155042
636775 72 18343298206692814184
6700243 42 17482026666056710238
7226269 152 18273214166552665768
9953998 17 11819273351906610326

> <PUBCHEM_SHAPE_MULTIPOLES>
568.49
21.4
2.62
1.39
36.24
0.13
0.32
-9.92
-2.07
-2.89
-0.84
-2.67
-0.45
-1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1253.951

> <PUBCHEM_SHAPE_VOLUME>
305.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$