5282724
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.7583   -2.4109    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   -0.8690   -1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255    0.7708    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    1.5411   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -0.2463   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    2.5914   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -0.9637    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    1.9926    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -1.9705   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    1.0136    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175   -0.2754    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -1.1736   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    0.2284    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    1.4826    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.8472   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    2.0523   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    0.2674   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.9865   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    3.3136    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    3.1553   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -1.4824    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -0.2314    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    2.8125    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    1.5477    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344   -1.4774   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -2.7350   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141   -2.4724    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    1.4057   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -0.6835    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -3.0500    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282724

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
5
9
40
24
57
28
21
60
35
17
36
56
29
54
8
10
11
49
45
26
59
41
19
37
52
38
32
27
7
20
34
12
46
14
58
4
3
13
42
43
30
6
22
2
53
48
44
33
16
25
15
47
39
50
51
23
31
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 -0.29
11 -0.14
12 0.71
2 -0.57
28 0.15
29 0.15
30 0.5
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
3 1 2 12 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00509BA400000005

>  <PUBCHEM_MMFF94_ENERGY>
4.8122

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

>  <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18412828010190732035
13533116 47 18127696152913045899
14251705 54 18411698755582608935
14251710 61 18411421739177337087
14251717 144 18265328602697536771
14251731 5 18410856533975968043
14252887 29 18264486363826715521
14916288 52 17836084472519194663
15276787 5 15267343989675758580
19766037 51 18261402156211241179
19782 4 8646486289069005903
20281475 54 18409168779337405529
20291156 8 18412826884745984403
20645477 70 18045772640732771311
20871998 22 18410005563605315377
20871999 31 18040715836047840957
21665056 4 17400637121643873524
23500284 5 18341896225549134377
23530152 11 17399519412197589717
4416823 128 18411419514067578229
4463277 69 18269829964826158095
94968 8 18335985362670313339

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.37
2.83
0.88
5.73
0.3
0.04
-7.02
0.37
-0.89
-0.07
-0.16
0.09
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.847

>  <PUBCHEM_SHAPE_VOLUME>
148.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
