54687288
  -OEChem-04202400003D

 49 51  0     1  0  0  0  0  0999 V2000
    5.3929   -2.7076   -0.1571 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    1.6513   -1.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284    1.1431    1.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -0.2509   -2.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -1.9796    0.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -2.5773    0.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -0.7917    0.9915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.8901   -0.3442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7882   -1.8660    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    0.3429   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -0.5435   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -2.5746    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    1.2313    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    0.5369   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    2.3975    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -3.9010   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -0.5356    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -0.2332   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    2.5728   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -0.2174    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    0.0852   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    3.3537    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -5.0444    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    3.6557   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763    0.0930    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    4.4452    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    4.5956    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -1.9914    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -1.4421   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -2.6466    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -1.3847    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -4.0718   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -3.8583   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -0.7713    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815   -0.2343   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0936   -0.2111    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5618    0.3272   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957    3.2766    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -5.1226    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -5.9931    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -4.9020    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    3.7687   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234    0.3409    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    2.0259    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673    5.1764    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    5.4435   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -3.4780   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -0.3567    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123   -0.2980    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  2  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 44  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 28  1  0  0  0  0
  6 47  1  0  0  0  0
  7 28  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 20 36  1  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687288

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.38
10 -0.12
11 -0.14
12 0.33
13 0.05
14 0.71
15 0.03
16 0.06
17 -0.15
18 -0.15
19 0.08
2 -0.23
20 -0.15
21 -0.15
22 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.5
3 -0.53
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
42 0.15
43 0.15
44 0.45
45 0.15
46 0.15
47 0.37
48 0.37
49 0.37
5 -0.51
6 -0.37
7 -0.8
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 23 hydrophobe
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 11 17 18 20 21 25 rings
6 15 19 22 24 26 27 rings
6 2 10 13 14 15 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0342763800000002

> <PUBCHEM_MMFF94_ENERGY>
85.2755

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.815

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17829646033823053293
10670039 82 18048613530051462014
1100329 8 18339082695774513074
11578080 2 12834905384988743439
11582403 64 16554789857215309632
12058002 1 17487369042790343334
12156800 1 16413541938241137056
12788726 201 17400054402055936093
13004483 165 17762329215991098507
13140716 1 18337396053875586067
133893 2 17829569037306118759
13583140 156 17335899470491727640
13911987 19 18261968348950134078
14347332 77 17907012881633554566
14955137 171 18339090315020336931
15230672 131 17973446796398113556
15439362 3 18338790246987770489
15840311 113 17704067361876786577
15927050 60 18051701241373071390
17980427 23 17845655841998832737
17980427 26 18198335346116264997
1813 80 18201163139524663935
18785283 64 18189055450787097809
20600515 1 18201167563462551034
21120745 212 17691428316168994398
22121540 332 17243260943079396845
23419403 2 17968638467816848189
283562 15 18048315548940153098
350125 39 18191874629082757147
469060 322 18194689159605611034
5265222 85 17322980179470469764
6004065 56 18411128130807635271
6443956 14 18338795624128140769
81228 2 17323804361802568107

> <PUBCHEM_SHAPE_MULTIPOLES>
547.53
7.99
6.47
1.6
4.95
1.49
0.48
-3.97
-0.59
-8.52
-1.3
0.42
0.76
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1164.069

> <PUBCHEM_SHAPE_VOLUME>
305.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$