19872333
 OpenBabel05082101323D

 28 28  0  0  1  0  0  0  0  0999 V2000
    2.1408   -1.3796   -0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    0.8021    0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    2.0627    0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    1.0623   -1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8360   -0.1217   -0.6176 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6418    0.1878    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    0.8692   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -1.0853    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425   -0.1811    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655    0.0022    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -0.7789    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -2.2511    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    0.6790    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160    0.1323   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    0.0895   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713   -0.4005    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792   -0.9811   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    0.7672    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -0.6801    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    0.7804    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   -1.5697   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -1.2649    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -2.4185   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -2.1215    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -3.1582    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007    1.0784   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536    0.3394   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382   -0.3646   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19872333

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.06
12 0.14
13 0.66
2 -0.23
3 -0.57
4 -0.57
5 0.34
6 0.09
7 0.49
8 -0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
5 1 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
012F3A4D00000051

>  <PUBCHEM_MMFF94_ENERGY>
30.0513

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18343016739593393875
11471102 20 18413389834525163532
12897270 3 18333170553095301033
13380535 76 18341055198260100970
13690532 89 18410857633977926986
14251717 144 18413107273190817319
14911166 2 18411991264820413486
14993402 34 18336273387973128478
15477762 27 18343304751652494054
15757776 16 18411696560906801863
15775835 57 18335423460747077495
16945 1 18340782489200488474
18175812 5 18040720302792476117
18186145 218 18341621429278061345
19422 9 17561373880731789689
200 152 18202278096234475189
20201158 50 18408606941991497603
20279233 1 18187086148347408059
20645477 70 18343017766612797823
21501502 16 18124596637627849438
23402539 116 17312817182444730871
23402655 69 18342175544700039277
23557571 272 17167582687896221295
265663 24 17385720292434736826
2748010 2 18051989300497515586
2871803 45 18337100289664104823
3060560 45 18409161108467715023
3286 77 18409165515310038252
57812782 119 18113057133928686960
58051976 378 18412260623272447407
581208 293 18341890822606629441
69090 78 18342455975889115362

>  <PUBCHEM_SHAPE_MULTIPOLES>
264.64
6.91
1.66
0.88
2.91
0.39
-0.01
-0.09
-1.07
-0.58
0.02
0.43
-0.08
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
535.994

>  <PUBCHEM_SHAPE_VOLUME>
157.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
