22559443
 OpenBabel05082101323D

 40 41  0  0  1  0  0  0  0  0999 V2000
   -1.5392    2.2549   -1.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    1.9061    0.0163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0628    0.9003   -1.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1105   -0.1308   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814    2.5675   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -1.4396   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    1.9832    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619    1.7156    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -2.3459    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -2.2050   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -1.0925    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431    0.6838   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -1.1255    1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -0.6632   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -1.5943    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -1.4148   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    0.6116   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.2673   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -0.3783   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154    3.5316    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    2.8027   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    1.5642    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    1.5180    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888    3.0373    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    1.2908    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    2.3842    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   -3.2853    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785   -1.8577    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -2.5987   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -2.4478   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -1.6263   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -3.1550   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -0.7347    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    1.1409   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -0.7941    2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -1.8446    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -2.5527    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -2.0231   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -0.7496   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -2.0775   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  1  0  0  0
  3  4  1  0  0  0  0
  3 17  1  6  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22559443

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
8
20
9
17
28
21
19
18
7
15
12
16
22
14
2
10
11
1
3
26
24
6
5
4
27
23
13
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.3
11 -0.29
12 -0.29
13 -0.29
14 -0.28
15 0.28
16 0.14
17 0.1
2 -0.04
3 -0.05
33 0.15
34 0.15
35 0.15
4 0.09
5 0.09
6 0.14
7 0.09
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 6 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
01583AD300000009

>  <PUBCHEM_MMFF94_ENERGY>
42.1484

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
1420 336 18339074865948437990
14251711 518 18337657702708173774
14251745 187 17615108319493102777
144361 1 18261670381050417400
14761567 1 18042947831440276471
14817 1 9896933444214653027
15001771 113 18340775939111884281
15775835 57 17825953615530213740
15881359 60 17619603110084598344
16945 1 18261379023549065883
20645476 183 17753340763872673582
20905425 154 18047726450855951594
22344851 341 18190724500768921697
22721475 48 18191869139459892300
22802520 49 17986394382489182006
23419403 2 14655590060982781139
23557571 272 18200009816420694786
23559900 14 18125154928307269182
2748010 2 18264196083976909807
2897 32 16753240217191125212
430814 3 17123112703144068217
81228 2 18409732854498269291

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.69
3.27
1.38
0.71
1.16
0.15
-1.94
-0.63
-0.21
-0.15
-0.07
-0.2
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
648.634

>  <PUBCHEM_SHAPE_VOLUME>
190.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
