5832948
 OpenBabel05082101313D

 45 46  0  0  1  0  0  0  0  0999 V2000
    2.9788    0.6441    0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -1.6184    0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.0769   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494    0.4209   -0.2830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7422   -1.1302   -0.4875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0236   -1.3197    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    1.1474    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    0.8852    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611    0.1011   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -1.7543   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -1.6209   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    2.1685    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -0.1837   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610    0.5634    0.0887 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9494    1.9480    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -2.4890    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027    3.0828   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -0.5507    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -0.3713   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    0.9871   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -1.4218   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -2.1519    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780   -1.3890    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.4509    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    1.7535    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653    0.7014    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531    0.6095    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825    1.9596    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413   -0.3363   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401   -0.4610   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232    1.1267   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -2.2832   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -2.0238   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    3.1874    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -0.2136   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    0.3392   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    0.0361    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -2.6576    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -2.9615    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    4.0219   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    2.8545   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469    3.2545    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748    0.3367    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -0.0195   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382   -1.3320   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  6  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  1  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5832948

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.25
11 0.14
12 -0.29
14 0.42
15 -0.28
16 -0.3
17 0.14
18 0.66
19 0.06
2 -0.57
34 0.15
38 0.15
39 0.15
5 0.12
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 8 9 hydrophobe
4 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
005900F40000004C

>  <PUBCHEM_MMFF94_ENERGY>
64.2873

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18130783490841721079
104564 63 18198623237647261256
10759866 29 17973455578719445388
10863032 1 18265898153720221429
10906281 52 18270138867211040412
10967382 1 18411419479676340754
11132069 177 18272363161932569962
11680986 33 18196089061225015120
12011746 2 18413670193242900702
124424 183 18335417980358141423
12553582 1 18409449163693090488
12788726 201 18337110043539608840
13132413 78 18410571760622259516
13140716 1 18340777047540306193
13464514 151 18045202861739424525
13544592 271 18343024401767758995
13583140 156 17967812773566381715
14115302 16 18041571324887398502
15099037 51 18409163311991575021
15196674 1 18341332287663375536
15848700 24 18201715141970184748
16945 1 18272102590698858575
17349148 13 18131346423462214447
18186145 218 18409731789662942685
18219364 16 18334299764764794353
18511873 20 18411979186797461422
192875 21 18273209820251321277
200 152 17846770815571671341
20511035 2 17984418809033113220
20600515 1 18342750615009238196
20645476 183 17970926663003960686
20671657 1 18266744777621205900
20905425 154 17982450391177533350
21267235 1 18341339954196076511
21501502 16 18124598840745599367
22094290 62 18339358668581112686
2334 1 18124879224869253437
23402539 116 18201995499844104046
23419403 2 15255435269640587558
23463225 33 18412263960293393489
23557571 272 16487258768376472487
23559900 14 18341048614475968144
2748010 2 17981615067198614549
3286 77 18336263569519861855
335352 9 18412266112298804029
34934 24 18128537055532008525
350125 39 18190187973676182451
474 4 18413111654152404819
7364860 26 18197216060759731248
74978 22 18264772232301580062
8809292 202 18336550507404731506
9709674 26 18120935272117572834
9981440 41 17263540601545654992

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
7.47
2.68
1.07
1.5
0.85
-0.1
-0.46
-0.33
0.93
0.33
-0.51
-0.15
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
775.32

>  <PUBCHEM_SHAPE_VOLUME>
220.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
