221641
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.1668    0.6031   -0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.4997    0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    1.2784   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -1.6353    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    0.4472   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -0.1704    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    1.5602   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -2.1558   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -0.9433   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    1.0606    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -1.7206   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    0.2834    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -1.1072    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    0.8088   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    2.2447   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -2.2158    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -1.8215    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    0.1569    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684   -0.0187    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033   -2.0058   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -3.2287   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -1.6562   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -1.4278   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    2.1430    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -2.8025   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833    0.7608    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -1.7123    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
221641

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.2
5 -0.14
6 0.28
7 0.66
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
6 5 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000361C90000003F

>  <PUBCHEM_MMFF94_ENERGY>
33.45

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18341613745708084955
12382932 28 18340189818115460184
12696612 119 18410854382228747982
15076042 46 18271529706301627585
15276787 5 16845007888533749666
15375462 189 18114748118635967930
15775835 57 18197227042637393553
16945 1 18340200894630537461
17804303 29 18338807714724654247
17834069 15 18409451345536366293
17841504 4 18412544327226453745
17990270 104 18409164437236226066
19766037 51 18115605754769574466
201361 129 18268721686680098384
20442098 301 18342173405495362239
20559304 39 18339928219967878777
20645477 70 18262509429114290903
20711983 138 18055909897032463226
20711985 344 15865169331128381901
20871998 22 18336263453508148354
21028194 46 10519694622768805532
22445834 79 18339082699989943363
22721475 48 18333449833132921794
230 275 12895079534667892304
23552423 10 18118127106814815125
23557571 272 13118278234806520469
2748010 2 18265598910558584078
598444 67 17977101254123196503
7364860 26 18341614879595340208

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.05
2.41
0.96
0.09
0.22
0.03
-2.42
-0.96
-1.16
0
-0.14
0.06
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
514.972

>  <PUBCHEM_SHAPE_VOLUME>
149.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
