636687
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.1590   -1.9443   -0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    2.2154   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    2.0943    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    1.1835    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.1691    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071   -0.1386    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    0.7612   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -1.5395   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185   -0.0880    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -1.3750    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.2120   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    2.1379   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    2.8782   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    2.2809    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5511    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -2.0592    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575   -0.7988    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -0.5396   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    0.5118   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -0.6719   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -1.9404   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -2.3045    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    0.1409    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -1.8002    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
636687

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.5
15 0.15
18 0.15
19 0.15
2 0.14
23 0.15
24 0.06
3 0.14
4 -0.29
5 0.14
6 -0.29
7 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
4 2 3 4 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009B70F00000032

>  <PUBCHEM_MMFF94_ENERGY>
11.3657

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18122043330767502843
14128692 85 18335994090413091484
14251711 518 18262791878595066131
17990270 104 18263640830494132625
19766037 51 17969244354490015395
20201158 50 18044647848442194475
20211469 60 18123469380062850940
20645477 70 17975124654925090855
20653085 51 8069758424043568773
20711985 365 18409731716664543685
20724930 33 18412539895015434954
20871998 184 18122913031505909481
22213442 358 18411140212792673300
23530152 11 16895399983840079061
23552423 10 18191593162363138925
2748010 2 18408876347846342764
66348 1 18121213173676153515
75552 356 18194683666204996208
8199 65 17401763524130435471

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.38
2.62
0.78
2.13
0.61
0.01
-3.3
-0.06
-0.55
-0.38
-0.06
-0.12
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
369.547

>  <PUBCHEM_SHAPE_VOLUME>
124.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
