7984
 OpenBabel05082101303D

 48 48  0  0  0  0  0  0  0  0999 V2000
   -1.6106   -1.4472    0.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673   -2.4289   -1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    2.6328    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    2.7138   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    2.2760   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639    1.3795   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    2.1361    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801    0.4222    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184    1.7647   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -0.9559    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    1.5323   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -1.8460   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    0.3851    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -2.4146    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -1.0203    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6697   -1.6223    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -1.6055   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.9019   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.9148    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883    3.6100    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    3.1329    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    3.4239   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    3.0485   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.3307   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    1.5919   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.9072   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    1.3682    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    3.0759    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    0.3181    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    0.8613    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    2.5835   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998    0.8926   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297   -1.4876    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -0.8226   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    2.4596    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    1.3819   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -2.7006   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -1.3332   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273    0.4037    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530    0.5755    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -2.4810    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -3.4443    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -1.6880    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -1.0449   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -0.5466    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -1.9204    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271   -2.6746   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -1.1231   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7984

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
16 0.06
17 0.28
18 0.66
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
00001F300000002B

>  <PUBCHEM_MMFF94_ENERGY>
14.5843

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337950065379351175
10616163 171 18121503715492609668
10708813 3 18342186526673218905
10759866 29 18114191860526417420
11458722 379 18337679710104696428
12038231 1 18266177425241546172
12596599 1 17988097594376789481
14251705 54 18265615377347483472
14251745 187 18266738172008750240
14251751 93 18334005095232254241
14617045 38 18265065793237465245
14765038 42 18128278833176410408
15006816 218 18410856594115877801
15196674 1 18409730664054482928
17834072 32 18267021648846097049
17834074 16 18408885113917103693
19591789 44 18337954592417085115
19930381 70 16536792101693484586
20905425 154 18411705378416547677
21249577 28 18408884040137947248
21249577 43 18409729525872279752
21673915 165 18411136973865501984
23227448 37 18411980243918812943
3014063 31 18410855455923164125
3680242 22 18046346323223994385
7832392 63 18341891943804571046

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
7.51
3.9
0.91
1.63
0.73
0.02
0.07
-0.34
-1.23
0.2
0.06
-0.14
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
674.745

>  <PUBCHEM_SHAPE_VOLUME>
220.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
