57205512
  -OEChem-04202403123D

 33 33  0     1  0  0  0  0  0999 V2000
   -0.0290   -1.7236    0.1677 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    0.8359    0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    1.8639   -0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -1.3637   -0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -0.9101    1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891    0.8877    0.3441 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -1.1592   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1621    0.5610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5988   -0.0532    0.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8424    0.3300   -0.1590 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7682   -1.0021   -1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879   -2.1812    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    1.7586    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    1.0523    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.6882    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    2.1909   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -0.0143    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -0.0695    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    1.6918    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286    0.3048   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -1.9530   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -0.6807   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.2642   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -3.1564   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -2.3298    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -1.8528    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    2.4813   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.8343    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    2.1204   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    3.2309   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    1.5773   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172    1.4090    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -2.0278   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57205512

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.46
10 0.06
14 0.66
15 0.66
19 0.36
2 -0.65
3 -0.57
32 0.5
33 0.5
4 -0.65
5 -0.57
6 -0.9
7 0.23
8 0.33
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 3 14 anion
3 4 5 15 anion
3 7 11 12 hydrophobe
5 1 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0368E30800000001

> <PUBCHEM_MMFF94_ENERGY>
29.3914

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.935

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337107878285487969
107287 299 18059305351968405722
10922523 26 18340208479558521965
11132069 177 18129662040003954434
11715629 250 18412548703924644405
12162725 195 18187362159793590616
12932764 1 18339657645766046731
13140716 1 18267871579417965753
13296908 3 18341054025512099859
13380535 76 18338232790571587114
14115302 16 17827936030589486727
14289901 80 18409164437109534779
14325111 11 18410572868481150817
14648413 74 18265335001882127883
15219456 202 18411700950226027049
15775835 57 18130792290950161579
16945 1 18266739262808928970
17844478 74 18335997444851141211
18186145 218 18269849635101088139
20645477 70 18130784495637325751
21501502 16 18411697656154890003
21524375 3 18128536170747412768
22802520 49 18265624182172572717
2334 1 18411704274615175161
23402539 116 18337378461013840629
23419403 2 16328733127313867514
23532345 88 18411697669124506478
23557571 272 18412550907280037477
23559900 14 18125998274783859146
2748010 2 18339931419697395733
3248919 1 17240493502271592011
58051976 378 18340201998299859119
6049 1 18267604441231999199
7364860 26 18271244911594934282
74978 22 18266461992763398129
7832392 63 18190744137333343317
93112 12 18338797784696955861

> <PUBCHEM_SHAPE_MULTIPOLES>
304.66
6.54
2.31
1.08
1.84
0.22
0.29
1.51
-0.06
0
0.21
-0.16
-0.2
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.743

> <PUBCHEM_SHAPE_VOLUME>
184.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$