657298
  -OEChem-05092405133D

 21 21  0     0  0  0  0  0  0999 V2000
    2.2642   -2.6325    0.1699 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    2.3532    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -1.0910   -0.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293    0.0398    0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    0.0059   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    0.1021   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.0498    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860    1.2725   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366   -0.1216    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -1.1692    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    1.2907    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    0.8736   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -0.8720   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725   -0.9254    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    0.8360    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -1.9532   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    2.2249   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -1.0150   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    0.7576   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219   -0.1629    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    0.0082    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
657298

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
8
4
3
7
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.38
10 0.5
11 0.62
16 0.37
17 0.15
2 -0.57
21 0.37
3 -0.54
4 -0.49
5 0.14
6 -0.03
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 9 hydrophobe
6 3 4 6 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000A079200000001

> <PUBCHEM_MMFF94_ENERGY>
11.312

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338232786139060548
10980938 120 18412262869667001985
12346645 6 18413107281543323197
12932764 1 18411422812976936853
15501101 241 18261115157943504869
15775835 57 18058734744331109617
161256 15 18335138661375911676
16945 1 18411125944484028732
170605 34 18059302087898840301
17841504 4 18337392626037619899
20339313 130 18200036122963409694
20645477 70 18408877422295243639
20708731 107 18261121763518849094
20871998 184 17552906339802160366
20871998 22 18054511309541559198
21040471 1 17977941620631142900
2748010 2 17979898442111719702
3071541 250 18267875982202782982
528862 383 18410569604311273979
54173680 148 17545882629247834450
581208 293 18337386145100677711
7364860 26 18413671309681319702
81228 2 17331389875342348808

> <PUBCHEM_SHAPE_MULTIPOLES>
214.39
5.29
2.28
0.72
6.28
0.06
0.02
-1.72
-0.89
-2.94
-0.18
0.2
-0.04
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.47

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$