13211563
  -OEChem-04262414473D

 41 40  0     0  0  0  0  0  0999 V2000
   -4.0979   -1.2503   -0.0421 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    1.6542   -0.0061 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3576   -0.5895    0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -2.5917    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473    1.6430   -1.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913    2.0548    0.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -1.4477   -1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039    2.5094    0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -0.0175    0.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -0.1368    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -0.7464   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    0.1407    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -0.5044   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -0.6405   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    0.2553    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0889   -0.4291   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    0.3773    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6052   -0.2807   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654   -0.1623    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -0.7319   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -1.7958    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    0.1806    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805    1.1756   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055   -0.5723   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -1.5324    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -0.6613   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -1.6757    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.2680   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942    0.3660    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    0.0104    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366   -1.4359    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0911   -0.5445   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259    0.4753    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    1.3900   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6383   -0.3625   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4673    0.3114    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052   -1.2853    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2464   -0.9880    0.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123   -3.3579    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    2.4978   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882    2.9852    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13211563

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.24
11 0.27
14 0.27
2 1.24
3 -0.77
30 0.36
38 0.5
39 0.5
4 -0.77
40 0.5
41 0.5
5 -0.77
6 -0.77
7 -0.7
8 -0.7
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00C997AB00000001

> <PUBCHEM_MMFF94_ENERGY>
-55.3257

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.971

> <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 17095817589932154292
10730089 173 18412263921949833368
11315181 36 17967254225790563946
12091667 2 18272651259933694662
12616971 3 17458640994574084996
13073987 5 18337110069220014466
13288520 33 18412545431444453403
13631057 29 18187926230913207979
14251718 22 18411136940180607082
14251732 16 18410011066265172784
14251764 18 18114178636938992474
14251764 46 17967250914840673539
14933364 13 18342741819538383352
15716309 27 18202284719274765494
15778101 99 18341334387992444024
17844677 252 18411143563036196688
18927931 339 18412548738432478775
19489759 90 18187082858407708114
20281389 69 18411980283132538384
21315763 28 18410292524262318354
2297311 6 18412548729515139147
23081809 10 17967814934535947770
23402539 116 18408603668915045182
23557571 272 18272094881069142245
23559900 14 18262793094080983584
4214541 1 18409449176535618856
7062679 117 18335139808353810090

> <PUBCHEM_SHAPE_MULTIPOLES>
337.93
19.37
1.98
0.92
43.92
0.57
-0.28
-2.24
-0.25
-4.32
0.13
-1
0
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.959

> <PUBCHEM_SHAPE_VOLUME>
219.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$