562563
 OpenBabel05082101313D

 24 24  0  0  1  0  0  0  0  0999 V2000
    2.0200    2.5948    0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    0.4374    0.1376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3826    0.1883    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.3742   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -0.8777    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    1.0343   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    1.9129   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -1.8600   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868   -1.1065    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    0.8055   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068   -0.2650   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087   -2.4898    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    0.1830    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -0.1306   -1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -0.0907   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.5256    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    1.8636   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2357    2.3617   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -2.4480   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -1.9359    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    1.4574   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775   -0.4428   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -3.5666    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -1.9564    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
562563

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.15
11 -0.15
12 -0.3
16 0.15
17 0.15
18 0.06
19 0.15
2 0.2
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.14
4 0.14
5 -0.15
6 -0.15
7 0.45
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
6 3 5 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0008958300000012

>  <PUBCHEM_MMFF94_ENERGY>
32.1964

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18268989959106260412
10130415 120 18119533132793826611
12326174 3 17988372537014334716
12524768 44 18261110820137292453
12932764 1 18339935882521974239
14648413 74 18409727348482337121
15219456 202 18337110167386927665
161256 15 18334301984830382619
16945 1 18411420617874140823
17841504 4 18340769247526099599
17990270 104 18411699859336235662
18380122 1 18118126007266153513
20201158 50 18408606941701431598
20645477 70 18272089431183230271
20711985 344 17335926498952289542
20871998 184 17542229403138284435
21061003 4 18270972232478981426
21501502 16 18409455752025060557
21524375 3 17769088287365441608
22802520 49 18261115149538173331
23419403 2 13852562666996304835
23552423 10 17967825937350922007
2748010 2 17903373832609024966
7364860 26 18412542119739727704
81228 2 17478053752883214256

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.15
2.5
0.96
1.74
0.57
0.03
-1.08
0.31
-2.25
-0.57
-0.07
0
0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
491.513

>  <PUBCHEM_SHAPE_VOLUME>
139.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
