4790
  -OEChem-06042102313D

 30 29  0     0  0  0  0  0  0999 V2000
   -0.4690   -0.4430    1.6247 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -0.2662    0.8485 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883   -0.1348    2.0388 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   -0.0333    0.8185 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -0.9591   -0.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    1.4373    0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -2.3620   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    1.9582   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    0.0078    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878    0.2775   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -2.9627   -1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    3.3238   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918    0.1564   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215   -2.7898    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -2.5820    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    1.2830   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    2.0453   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969    1.0633    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -0.5996   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    1.3194   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557   -0.3378   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415   -4.0472   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -2.7424   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -2.5309   -2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    3.7550   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    3.2571   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    4.0046   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9951   -0.8798   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0625    0.7794    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1897    0.4882   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4790

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.48
10 0.23
2 -0.46
3 -0.68
4 1.47
5 -0.55
6 -0.55
7 0.28
8 0.28
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 13 hydrophobe

> <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>
000012B600000001

> <PUBCHEM_MMFF94_ENERGY>
1.6715

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 18191852630365079928
12616999 72 18270963548250086251
12617007 42 18265059045822348191
14004458 79 17613439939573500630
14344429 50 17603860092123397520
14817 1 17105341322959223754
14863182 85 17918270956856042622
17539 30 17473274171495007646
18186145 218 17895203186215654041
20233049 118 16878496830814170872
20645477 70 18409169918010089171
20671657 53 18195812856088981847
21524375 3 17684944878584320248
23526113 38 18116451248909316258
23532345 88 18272376321801983839
3060560 45 18339931510266450716
3248919 1 18413111667126952099
4175511 335 17918269852864376696

> <PUBCHEM_SHAPE_MULTIPOLES>
271.19
8.09
3.04
1.83
16.64
0.83
-0.34
0.91
0.98
-4.56
2.73
-1.51
-0.61
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.317

> <PUBCHEM_SHAPE_VOLUME>
191.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
