6433715
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    3.7116   -0.6260   -0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -1.4876   -0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    0.1138   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -0.1978    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    1.4825    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    0.8753   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245    0.7212    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.6566    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -0.9458    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -0.5922    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -0.8013   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    0.7290   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2600   -0.8416    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    0.7251    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    2.3916    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    1.7876   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    1.5533   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.0504    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.3601    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814    1.2570    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -1.8949   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -0.3502   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309   -1.1647    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -1.4458   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6433715

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.66
17 0.15
18 0.15
2 -0.57
24 0.5
3 0.14
5 0.14
6 -0.29
7 -0.29
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
3 1 2 10 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00622BB300000031

>  <PUBCHEM_MMFF94_ENERGY>
6.4859

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17561074847770972153
14252887 29 17846503612576288158
14390081 3 10375871892033034925
177051 138 18342459283324870923
20201158 50 18334013882555877003
20279233 1 18261375759410857189
20281407 28 18187363225224788537
20645476 183 13623531298791809873
20645477 70 18201422671666251997
20724930 31 18407761447614320482
20767249 442 12751244692387961235
20871998 22 17987528026100369886
20871999 31 17095519587419959351
21119208 17 13334732436189092523
21293036 1 14779269726150266925
22485316 2 18187361030475446779
23402539 116 16443339845761951390
449060 23 17894629283979505049
53428517 58 11314314962102775969
581208 293 18338790242787021105
94968 8 18334860527889103370

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.71
1.34
0.9
3.17
0.01
-0.03
2.87
0.62
-0.47
-0.01
0.21
-0.09
0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.106

>  <PUBCHEM_SHAPE_VOLUME>
122.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
