6019677
 OpenBabel05082101313D

 28 28  0  0  1  0  0  0  0  0999 V2000
    2.0428   -0.9123    0.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -0.8827    0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -0.1259   -0.2815 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6544    1.2295   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -0.0822    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    0.8653   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    0.8538    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -0.3849    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    0.9142    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    0.0792    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -1.0196   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -0.5345   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -0.5968   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    1.8273    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.8101   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -1.1006    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    0.2376    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780    1.6480   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    0.6309   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    1.8761   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    0.5501   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    1.6763    1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    0.2015    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145   -1.8366    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -1.4524   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813   -1.3596   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    0.2647   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997   -0.1548   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6019677

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 0.14
2 -0.57
22 0.15
23 0.15
3 0.28
6 0.06
7 0.14
8 0.66
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
5 1 3 4 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
005BDA5D00000005

>  <PUBCHEM_MMFF94_ENERGY>
7.6309

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11987891 27 18343582940762899830
124424 183 16732983111334920192
12932764 1 18202008715722399881
14251717 144 18260267438794867554
14252887 29 13901915517808930148
14325111 11 18334304162067779840
17041 50 15647058182860422381
177051 138 18131072619043899734
17834072 33 18272096006909710724
18186145 218 16950004742216399297
19026448 4 15936699245336649112
19050596 39 18272660038635695505
200 152 18409443683261884813
20112054 13 12103576277309542099
20279233 1 16515406287079178585
20281407 28 16702027478362525117
20645477 70 17821731615444434434
20671657 53 18271803583940309349
20828058 44 16988847163726079027
21119208 17 18113894966427008447
21501925 9 18334573534375107704
22169311 21 17095527330787103569
22485316 2 16917071040459565247
23402539 116 18411135805586690764
23402655 69 18113900454941642709
23557571 272 16486708960638355721
32948 21 15213291985496553070
4028521 119 16009293345947457215
57096353 35 18339371854125755357
57812782 119 17748828522544425257

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.65
1.17
1.05
1.09
0.09
0.19
-2.39
0.92
0.11
0.03
0.65
0.01
-1.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
459.766

>  <PUBCHEM_SHAPE_VOLUME>
142.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
