57483584
  -OEChem-04242420403D

 44 44  0     0  0  0  0  0  0999 V2000
   -3.3285    0.5528    0.0118 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    2.7014    0.6905 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    2.5916   -1.4162 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260    3.0103    0.0961 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    0.0655   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675    0.1963   -0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    0.2640    1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -1.5432    0.7710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -2.3006   -1.0162 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0828    0.0101    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -0.5470    2.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    0.0457    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -0.6043    1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786    0.5757   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959    0.5433    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766   -1.2029   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6265    1.0149   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -2.8799    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -3.3595   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1355    0.9496   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -2.3628   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    2.2790   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    1.0213    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -0.6089   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    0.0859    2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -1.5472    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.6693    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -0.9669    1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416   -0.9525    2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    0.3951    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    1.6041   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179   -0.0232   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103   -0.4784    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1699    1.1792    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    0.3918   -2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343    2.0448   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -3.3129    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -4.3195   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621    1.5858   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376    1.2926   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631   -0.0750   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -2.4687   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -1.4462   -2.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -3.2162   -2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  2  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  CHG  1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
57483584

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.38
13 0.51
16 0.9
18 0.2
19 0.2
2 -0.34
21 0.51
22 1.13
3 -0.34
37 0.15
38 0.15
4 -0.34
5 -0.28
6 -0.65
7 -0.65
8 -0.76
9 -0.76

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 20 hydrophobe
1 6 acceptor
1 7 acceptor
3 10 11 12 hydrophobe
3 14 15 17 hydrophobe
3 8 9 16 cation
5 8 9 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
036D214000000001

> <PUBCHEM_MMFF94_ENERGY>
8.9804

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18131080316163274011
105312 117 18342463625473490806
10670039 82 18408599288618070068
107951 10 18411986870916791830
10803635 8 18202006551686701398
10871710 139 18334283254610205277
12954195 1 17704068525765814111
13761468 95 18044092355085444684
13994607 96 17967811669622422219
14187579 7 18119537789272339380
14251757 17 17631738166549024894
14251757 5 18341898519568169992
14713325 29 18263370333607513290
15003188 33 18341335484042372286
15163728 17 18196380225268117825
15183329 4 18412827980716960518
15575132 122 18114734941623868293
167882 2 18267588996878555034
20101258 96 17975140047407288002
20681677 274 9295277340575851162
21756936 100 17894633669172815152
22620623 9 17987786531576345382
23198884 109 18411702106279078940
23419403 2 17482881906126241275
23557571 272 17697853093411956570
23559900 14 17346596422451152858
328310 18 18040999605022293300
3610482 184 18187094987859517684
38570 142 17749398027562134242
4015057 19 16343698876822706066
469060 322 13551754118615506370
531348 171 18412548717627659078
53794403 172 17183056947488578549
57527585 103 16664864182648825488
59755656 520 17632028476236494875
81228 2 17696156547524699075

> <PUBCHEM_SHAPE_MULTIPOLES>
407.21
13.58
3.4
1.74
37.28
0.27
-0.07
-9.13
6.58
-5.57
0.9
-0.13
0.58
-1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.358

> <PUBCHEM_SHAPE_VOLUME>
248.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$