5283363
 OpenBabel05082101313D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -5.0276    1.9371    1.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -1.8837    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -0.5482    1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -2.1420    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -0.4549    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -1.0621   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    0.8692    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -1.3045   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    0.8806   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -0.2652   -1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    2.2435   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -0.1649   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170    0.9470   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421    0.9480    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -1.8838    2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -2.6991    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -0.4327    2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    0.2960    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -3.1131    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -2.2371   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -0.6037   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -1.2731    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -0.0690   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -1.0530    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    1.0775    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.6784    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -1.3017   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -2.3033   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    0.6245   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248    0.1196   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726   -0.5304   -2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    0.7093   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886    2.5196    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    2.2296   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    3.0190   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645   -1.0550   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356    1.8549   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3126    0.0081    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283363

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
101
12
61
93
73
6
55
106
29
76
24
44
49
11
83
30
71
58
78
31
102
52
57
35
84
65
25
91
2
22
72
48
7
27
103
28
9
95
18
42
79
81
69
75
34
40
77
110
33
53
89
59
15
41
62
3
111
108
43
47
80
36
66
105
23
16
88
60
8
32
97
85
54
87
64
68
20
5
45
114
90
46
39
112
50
26
92
109
14
17
19
10
70
63
86
51
56
94
82
37
99
67
38
113
4
13
74
21
96
100
104
107
98

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
12 -0.29
13 -0.14
14 0.5
36 0.15
37 0.15
38 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00509E230000000C

>  <PUBCHEM_MMFF94_ENERGY>
2.4609

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 8790886284969156566
10681291 71 18040715892151161702
10730089 43 18122624955903475893
10730089 88 14908186343467739745
10803635 8 16486975128751913638
12390115 104 18041850631000803730
12523318 42 13334728042437665717
13237642 15 16081367440537579081
13828863 39 18187092783792552269
14251740 79 13613979763750758523
14251752 14 17489874813110510798
15188451 53 11674872329362368496
15342168 16 18335134272161902263
17834072 8 15267344015514153573
18785283 64 17968370140220989874
19107657 9 18271793610503891627
20621476 91 15213308577018651369
20671657 53 12966849108431455482
21401589 2 17532087379488606688
22182937 141 17751922669051396936
22959321 60 16588296151337380623
23253445 4 17313108519193867253
23559900 14 14636261604254788154
23590187 138 18334852840061004940
251288 83 13334743405604332918
2637199 183 18202280307689069050
312425 83 16485834995202625904
32948 21 17203609281232861470
49207404 50 16443338737417996978
5161694 15 14764053593217927415
59682541 52 13613957726579802901
633830 44 18411134710539205902
76465 3 9007057963249575118
9882013 296 16732982007575901651

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
11.86
2.26
1.68
3.11
0.09
0.17
-11.68
-1.08
1.22
-0.46
-1.36
0.15
-2.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.964

>  <PUBCHEM_SHAPE_VOLUME>
179.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
