57167838
  -OEChem-04252400033D

 45 45  0     1  0  0  0  0  0999 V2000
   -0.7961   -2.0153    0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -0.9081    2.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    3.0219    0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    1.4202    0.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641   -1.0133   -0.6560 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1948    0.5011   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -1.7591   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934    1.3340   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.9869    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -1.2929   -2.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237    2.8252   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    0.8180    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028   -2.7444    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -1.1263    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -0.4326    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    0.9539   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -1.1952   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685    1.5779   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553   -0.5713   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415    0.8153   -1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062    1.7779    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246   -1.4446    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.9170   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    0.6498    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -1.2106   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -2.7440   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    1.2304   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025   -1.0206    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -2.5517    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044   -0.8810   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -2.3702   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -0.8592   -2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    3.0094    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    3.2148   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    3.3970   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901    0.8007    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -0.1895    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887    1.4606    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -2.9531    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -3.7150    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -2.2762   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    2.6544   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130   -1.1650   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    1.3004   -2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    3.5700    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  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  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  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 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57167838

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
13 0.28
14 0.63
15 0.09
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.63
3 -0.65
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
45 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 21 anion
3 8 11 12 hydrophobe
5 5 6 7 8 9 hydrophobe
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
03684FDE00000003

> <PUBCHEM_MMFF94_ENERGY>
51.6746

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.734

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18059582455191057872
10498660 4 18409167705595471094
10928967 22 11240003321873076052
11370993 70 18333728056972383388
12403259 327 13118296853347551279
12892183 10 11242267250325939991
13402501 40 18337385045716293700
13583140 156 13263265322613085406
14123250 116 18197788695426458017
14251764 30 13542182843867378461
14251764 38 18411983555428418160
14790565 3 17909832029763423553
14957384 54 18040988605526548288
15537594 2 10447930594357381972
17980427 23 17832964080236873018
1813 80 13326564164085019570
192875 21 18118111477323602866
20715895 44 18187916257750992845
21095088 737 18412267246017020240
21864079 5 18267593407350207424
22749437 52 18261401065511295732
22950370 63 10951773022982723990
23352939 185 17989207071067333283
235170 7 17275109409821826590
23559900 14 18341331115844269910
238 59 18202280338276163992
341906 21 17676773171022777502
351380 180 18410288129951683286
4028521 119 18410296925686301870
474 4 17459476546096631647
5262128 65 17843698668156293022
526903 126 18408889516274003817
6328613 192 17968104162071176556
67856867 119 18189319191649171370
9709674 26 18342185466201041596
9981440 41 18187359943559058618

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
10.51
3.11
1.51
6.34
0.66
-0.12
4.41
-4.2
1.1
0.69
-0.19
-0.41
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.261

> <PUBCHEM_SHAPE_VOLUME>
238.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$