57111572
  -OEChem-05102419273D

 37 38  0     1  0  0  0  0  0999 V2000
   -0.7089   -2.6924    0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -0.6315   -0.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    1.9448   -1.4704 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -2.1076   -0.5646 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3250   -1.5779    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -0.0866    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -3.6033   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -1.8675   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    0.4281   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660    0.7761    1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -0.0691   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    1.1915   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    1.8059   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    2.1537    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -0.7956    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    2.6687    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    1.7254   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603   -0.2617    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4062    0.9989    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -1.6039   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -1.8447    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939   -2.0722    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -4.0059   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -3.7847   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -4.1709    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -0.0646   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532   -0.2336   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    0.3892    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153    2.2070   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    2.8254    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181   -1.7764    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    3.7414    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    2.7065   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721   -0.8265    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3859    1.4145    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    2.8587   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.6095   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57111572

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 0.12
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.55
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.4
37 0.4
4 0.06
5 0.14
6 -0.14
8 0.57
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
1 7 hydrophobe
6 11 12 15 17 18 19 rings
6 6 9 10 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0367741400000001

> <PUBCHEM_MMFF94_ENERGY>
65.204

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18268723859912223840
10366900 7 18188778236586840655
10498660 4 18119517984380779389
10608611 8 18263361391664223117
10871710 139 17398960860395739524
12173636 292 18124873709936001820
12403259 226 17972880255033841799
12633257 1 18190174594768309185
128993 33 18339633559584338408
13140716 1 18339915026171380106
14026960 21 18408041818721099941
14386348 128 18339635737032530784
151778 21 18410862074473230504
17134986 127 18341049709312567062
18186145 218 18060419148530788400
18219364 16 18341626952590121778
19930381 70 18341609347899464201
21041028 32 17910675358758736094
21524375 3 18338790217091603058
23419403 2 17614335126543256842
23559900 14 18119806911632507791
238 59 18050250787693025341
25 1 18342176665644201426
2637199 183 18410583915590749108
31174 14 18338518513181042279
3524813 1 18335423426450383012
44154327 71 18260833738590671364
458136 41 18341062868712729299
474 4 18342175544642029979
49207404 50 18335427880505535835
6442390 28 18268435817856722846
7097593 13 17751333137266449930
7364860 26 18268995293181536998
7808743 9 17976541929581706356
81228 2 17475496752524975522

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
7.44
3.55
1.05
4.38
2.01
-0.02
-4.28
0.47
-2.55
-0.46
0.03
-0.23
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.164

> <PUBCHEM_SHAPE_VOLUME>
209.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$