4574094
 OpenBabel05082101313D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.8420   -0.9162    1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632    0.6889   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    1.8369   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -0.4492   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    1.2107    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -1.8347   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.7489   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -0.1528    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -1.5291   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -0.5491    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    0.5618    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    1.8815    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    1.0282   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    0.4547   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    2.3142    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    2.6087   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739    1.1048   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    1.7761    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -2.7895   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -1.9838   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    0.1737   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -1.1052   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -2.2647    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.4819    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.2890    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    0.6842    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    0.2839    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    2.1061    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    1.8966   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.6953    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  3  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4574094

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
35
27
31
18
38
32
14
42
37
3
39
1
28
7
40
30
5
13
41
20
25
33
19
34
8
12
17
36
9
10
6
11
26
29
16
21
23
24
15
22

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 0.14
23 0.15
4 -0.12
5 0.06
6 0.14
8 0.49
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
5 2 3 4 5 8 rings
5 6 7 9 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0045CB8E00000023

>  <PUBCHEM_MMFF94_ENERGY>
14.4554

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18041857150581707135
11031198 65 16917074369038309022
11127187 94 9727357973533953584
12696612 119 18260831522735654212
13618510 140 18271803502014216360
13764800 53 18409733915413330353
13897977 13 18337112379210825561
14026960 21 18338237171105744120
15775835 57 17560788936119152128
17834072 14 18261109712452584999
18380122 1 18410022021951544671
18619055 16 9943812200865527992
20361792 2 12901545719807164698
20645464 45 18411698746950158062
20711985 344 11676258676429068210
20828058 43 18408882940895234356
20871999 31 11383826091067853419
21028194 46 18201433692700123418
21524375 3 18130779114249226710
22959321 28 18261953076156516728
22959321 45 18192719053753744068
230 275 18059850615536600474
23388829 49 18121502620470887879
27216 239 18338223977119204952
2748010 2 18337116648423804695
8050 44 18268420257100460725
81228 2 17624958822950572054
9882013 296 18337678636420712963

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.38
2.02
1.1
2.17
0.27
0
2.08
1.81
0.37
-0.27
-0.19
-0.12
0.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
470.994

>  <PUBCHEM_SHAPE_VOLUME>
147

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
