162479
 OpenBabel05082101313D

 31 30  0  0  1  0  0  0  0  0999 V2000
   -2.9799    1.3650    0.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -0.3198    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -0.3357    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -0.8323    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    0.1445    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -0.8090    0.3011 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2840   -0.7436   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    1.6063   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -1.7621   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885    0.6002   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    1.0864   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    0.7062   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -0.9452   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.2952    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -1.3545    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -1.8582    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -0.2234    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    0.0462    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   -1.1563    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -0.5322   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -0.5719   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -1.8046   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.7576   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    2.2505    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056    1.9463   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539   -2.7937   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -1.7170   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821   -1.5844   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037    2.1059   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    0.5247   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    0.8442    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  1  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162479

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.53
10 -0.06
11 -0.3
29 0.15
30 0.15
31 0.45
6 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 9 hydrophobe
3 5 7 8 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00027AAF00000008

>  <PUBCHEM_MMFF94_ENERGY>
14.3261

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 13118288053080737907
11715629 250 18261387879882477996
12162725 195 18261949760452248704
12716758 59 17988918964054670363
12932764 1 18040995124801567770
14390081 3 18040430023064230472
15775835 57 18040714736224943972
18186145 218 18408603639230043288
18522851 268 18272086153721951486
18522853 303 18262233438610097550
20279233 1 16917060075397723498
20645477 56 18201716266824562793
20653085 51 18411989039494617227
22959321 28 16443358537016719804
230 275 16732977644152619730
23557571 272 18129366258733748272
3248919 1 18131058338446367602
58051976 100 18411703183825922534
8030462 33 17603577547784518218
81228 2 16301221551064559626
93112 12 18272373070490752102
9882013 296 12468939609951905710
9939556 21 18342457036819734602

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.87
1.6
1.21
2.98
0.22
-0.14
1.22
-0.77
-0.58
-0.27
-0.17
-0.1
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.121

>  <PUBCHEM_SHAPE_VOLUME>
140.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
