5318557
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
    2.6670   -0.4972    0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    2.0870   -0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -2.4545    0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    0.4384    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -0.1902    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352    1.1124   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -1.1786    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    1.4267   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -0.8642    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    0.7660   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047   -0.1159   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241   -0.2871   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    2.8351    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280   -3.3459   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    0.2679   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    2.4455   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -1.6561    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    1.8218    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -1.1770   -0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885   -1.0679   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -0.3523   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    0.6802   -0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    3.5605    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    3.3771    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    2.1768    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   -2.9795   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -3.4704   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -4.3187   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6759   -0.0326   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996   -0.2395    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3940    1.3463   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5318557

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
2
5
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.18
11 -0.29
12 0.28
13 0.28
14 0.28
15 0.14
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
3 -0.36
4 0.03
5 0.08
6 0.08
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051279D00000002

>  <PUBCHEM_MMFF94_ENERGY>
69.3221

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409445899185538679
10967382 1 18409449176166314731
11471102 20 18408601444485995733
13140716 1 18336823207752694291
13380535 76 18196647630211600024
13380536 305 18410856585620674384
13836976 161 18334577958091261039
14251717 144 18409729539068411543
14576447 43 18341882009935469423
14911166 2 18408893927337168750
15442244 35 17979636732801748281
15536298 74 18343020033870317473
16945 1 18410856516732360225
18186145 218 18408880772037282213
193761 8 17977670041174439274
20511035 2 17970078939813348954
20588541 1 18261119525688043235
20645477 70 18409161104927017599
20871998 22 18051125891785847323
21452121 199 17829879945709897346
21524375 3 18262235628832324160
22182313 1 18048333406991734906
2255824 54 18410575097632662717
22713019 99 18340779173506887198
2334 1 18120940765364712275
23402655 69 18335977568080163909
23419403 2 12698425235784010765
23530152 11 18266459986966445023
23558518 356 17252297013294795680
23559900 14 18267886028891242876
23598291 2 17988632034991753093
2748010 2 18191317176006284571
3060560 45 18411417302017256254
3071541 250 18122350073031424263
3071541 37 18187651279759230287
42630746 31 18341042012641729169
53812653 11 18410014359808678838
7364860 26 18412259502296512995
81228 2 17398109834011235291
8272917 22 18340209579692674511
84936 182 18201718496219103441

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
6.35
2.95
0.78
8.87
1.21
-0.03
-1.45
-1.12
-2.84
0.27
-0.31
0.02
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
593.633

>  <PUBCHEM_SHAPE_VOLUME>
170.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
