14165818
  -OEChem-09042106373D

 41 42  0     1  0  0  0  0  0999 V2000
    1.8193    0.0921    1.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -1.5264    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    0.9837    0.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9536   -0.4831    0.5509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3312    1.9842    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -0.7016   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    0.2965    0.1296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0729    1.2655   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    1.7361   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -1.4677    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    0.2488   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    1.2171    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -1.1919   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    0.0887   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001   -2.5074    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414   -0.2903    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546    0.2556   -2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -0.6902    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    1.9395    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714    3.0111    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -1.7243   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.6464   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816    1.2582   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    2.2714   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    1.9930   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    2.4445    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    0.4522   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392    0.3752   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530    2.2432    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    0.5424    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    1.0615    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -1.3826   -2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -1.8712   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    0.8832    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -2.6932    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -3.1970    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -0.4169   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302    0.4800    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    0.1118   -2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    0.5339   -2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825   -1.7323    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14165818

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 -0.28
13 0.14
14 -0.28
15 -0.3
16 0.42
17 -0.3
2 -0.68
34 0.4
35 0.15
36 0.15
39 0.15
4 0.14
40 0.15
41 0.4
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 17 hydrophobe
1 2 acceptor
1 2 donor
6 3 4 5 6 7 9 rings
6 3 4 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00D8273A00000001

> <PUBCHEM_MMFF94_ENERGY>
44.4007

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.593

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18041541633673785532
12363563 72 18131346453163092791
12403814 3 17822306673121646405
12932764 1 18041011651888678204
13024252 1 14996288024421759601
13140716 1 18271815639275206280
13296908 3 18270396221234490394
13299463 15 18336540603410555197
13538477 17 18334587814893427472
13693222 15 15913325805868298742
14115302 16 18187078442722366069
14289901 80 16200149889679186272
14817 1 11914533016871970909
16945 1 18410581647420911321
18186145 218 17822307798650640820
18981168 100 13984654897238595996
19766037 51 18193004939551338255
19862831 5 18260258659686373246
19868273 293 17895185593565346781
200 152 17632283601599140413
20525323 117 18131074817998589983
20653085 51 16515397473969811111
21501502 16 18059579126164005744
21524375 3 17553780460136228945
21731516 1 17987529275782917631
22802520 49 18189888902244418245
232386 152 18411983538010678478
2334 1 18199473344729584976
23402539 116 18200301118013390701
23419403 2 17340637038457013241
23526113 38 17982143902785784423
23557571 272 18130516288115239808
23559900 14 18338504275976087168
2748010 2 18198056078641759497
74978 22 18334292088988479212
81228 2 18059022665689975400

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.84
2.04
1.53
4.01
0.27
0.36
1.87
0.77
-1.28
-0.59
-0.19
-0.09
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.802

> <PUBCHEM_SHAPE_VOLUME>
191.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$