13878421
  -OEChem-04262403283D

 40 40  0     1  0  0  0  0  0999 V2000
   -0.1635    1.2861   -0.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720   -0.6808   -0.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -2.2520    0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242    0.3421    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121    1.7750    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    0.3150    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    1.8251    0.5675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9176   -1.0967   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4445   -1.1303   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    3.2548    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9637   -2.5573   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    0.6633   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -0.4418    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    1.1402   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -1.0771    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.5047   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -0.6039   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -1.2665    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -0.1088   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -0.2692    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    2.2299    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933    2.3638   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381    0.9214   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8031    0.7834    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    1.2519    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -1.5526   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -1.7121    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8718   -0.6474    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7841   -0.5637   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    3.2805    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    3.8636   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991    3.7230    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683   -3.1380    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0567   -2.5597   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5757   -3.0611   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -0.8355    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    2.0036   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -1.9420    1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609    0.9063   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301   -1.1351   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 40  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13878421

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.09
18 0.63
2 -0.65
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
40 0.5
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 18 anion
5 4 5 6 8 9 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00D3C49500000001

> <PUBCHEM_MMFF94_ENERGY>
40.133

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 8790885190163303007
10447042 23 18410007758359529485
10753850 27 18334009502147976115
11806522 49 18261678073864397552
11823591 26 8358261402307446153
12166972 35 18113901580576378901
12236239 1 18335141964195160740
12592606 108 18341328986189785903
12633257 1 15482379937376018495
12892183 10 15338572539636506349
13862211 1 18408603647435304291
13955234 65 17839182158448574913
14123256 34 18411706512947686239
14251752 14 18187359892879027101
14576447 43 18260267425951923250
15019793 15 17618505828268756811
15183329 4 17676757696724855181
17134984 74 17240479260529746155
17492 89 18268995272107782966
17862501 102 18263365794174649568
200 152 18260551078250472496
20028762 73 18411698760046920426
20526848 3 9295291651348859143
21054139 6 18259704475930268122
21267235 1 18411707581740161975
21637258 2 18334569144754955239
23402539 116 18339079285290690821
23522609 53 18122660312343639153
23622692 118 18408605851101751733
249999 5 17914327141891911001
270888 7 9079117756833153939
2838139 119 8430312416429362595
2871803 45 17749106699318432081
293599 30 8790881887001129979
3004659 81 18113896078871043235
312425 54 15123519125069411815
314194 84 18337399326598162459
3421961 26 18270960280023067633
351380 3 18341330067882974743
439807 62 18260832657372255467
465052 167 18271813488250776471
5104073 3 18059853939409083561
559249 180 18412544298290459975
59682541 35 18271514403950207736
59682541 52 15141223417880585539
76465 3 18411138039402376825
77188 2 18341611551307896833
7808743 9 8862941667710168071
7970288 3 18413105065810482911
8863177 126 18047760575263324619

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
15.02
2.74
0.89
16.95
1.05
0.04
-15.46
1.27
1.29
-0.65
-0.55
0.11
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.38

> <PUBCHEM_SHAPE_VOLUME>
209.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$