70467922
  -OEChem-05032420183D

 47 46  0     1  0  0  0  0  0999 V2000
   -5.2403    1.0137    1.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    1.8393   -0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -1.2054    0.3632 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3291    1.2350   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -0.1687   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   -0.9489    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -1.1208   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -2.6268   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -0.8741    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583    1.0386    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.1117   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    1.9647    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -0.9815   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -0.7198    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -0.9006   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341   -0.5458   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288    0.8894    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.1706    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.0506   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -0.5872   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218    0.0104    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -1.6820    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -0.4169   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -2.1313   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   -2.7473   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464   -2.8585   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -3.3689    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.5921    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    0.1255    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    0.5820    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    2.0045    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666    0.4191    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    2.2854   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    3.0884   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    1.6310   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    3.0397    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.8609   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    1.6393    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -0.2791   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -1.9858   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050   -1.3896    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    0.3031    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663   -0.2633   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789   -1.9378   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875   -1.2097    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3123   -0.6988   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877    1.9438    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 47  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  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 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70467922

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
16 0.06
17 0.66
2 -0.57
47 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 17 anion
4 4 10 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0433415200000021

> <PUBCHEM_MMFF94_ENERGY>
29.1103

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 18131642162357546950
10912923 1 18411974763551378459
12596602 18 18259707787940598611
13167372 99 18409163286242980648
13955234 65 17749662983499221186
1420 369 8862948281411288163
14251732 16 18261114127753175651
14251752 14 17274824640615898446
14251764 30 8357443434624226056
14366163 111 18412543214898586890
14528608 73 18272650177306413663
15183329 4 17632301172521617665
15210252 30 18189057654528132468
17834072 33 18272367594529002815
17844677 252 18335423405297442663
17959699 21 18409729556200678129
18222031 100 13398628350929466811
18785283 64 16154852303948107989
20281389 69 18334574591285202549
20621476 30 11023814090377342269
20645477 56 17748823033719022623
21150785 3 16056589997977933613
22061861 79 12175621763665786153
22289505 5 18342458140863713060
23081809 10 17988918951797606727
23402655 69 18342737455239914710
23532345 1 18335423482670443370
23559900 14 18272649004886596794
23590187 198 9223235156848581951
25122255 55 11455596734726620869
270888 7 17972603453504048868
2916195 48 18113054943980773099
300161 21 18273208707638468299
3004659 81 18131070386094059150
34797466 226 16271927176771119545
351380 3 9223240645558375440
465052 167 7925637721862467688
49783359 22 11097856294170474347
5104073 3 17967812756186267491
542803 24 18411135827568130823
543358 83 18341895194983667522
543368 44 18342173410391404329
633830 44 18335413556727105383
8272917 22 18413389817836515630
90127 26 18114186285574354059
960060 61 14045747049370611432

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
16.67
2.35
1.05
18.5
0.12
-0.02
8.56
0.72
-2.35
0.23
-0.21
0.28
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.461

> <PUBCHEM_SHAPE_VOLUME>
212.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$