440211
  -OEChem-09032121143D

 34 34  0     1  0  0  0  0  0999 V2000
   -2.9157    1.0073   -0.1906 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    1.6296    0.1419 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686    0.4202   -0.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.1174   -0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -0.2009    2.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -2.0710   -2.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -2.2849    0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -2.4607    0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    1.0443   -1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    2.5662    0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    2.3881   -1.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018    1.4758    0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    0.2879    1.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.2837    1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    0.4026   -0.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7713   -0.1085   -0.9389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6097   -0.4571    1.1942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6099   -1.6033   -1.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6835   -1.9682    0.9029 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4600   -2.4684    0.0068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2485    1.4368    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.4359   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -0.1669    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -1.7322   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -2.5103    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781   -3.5058   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -0.5020    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -3.0095   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369   -1.9904    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -3.0450    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934    1.3193   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    3.1390    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    3.3527   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    2.2522    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 27  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440211

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 -0.77
11 -0.77
12 -0.77
13 -0.7
14 -0.7
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 1.51
20 0.28
27 0.4
28 0.4
29 0.4
3 -0.55
30 0.4
31 0.5
32 0.5
33 0.5
34 0.5
4 -0.55
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
4 1 9 10 13 anion
4 2 11 12 14 anion
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006B79300000001

> <PUBCHEM_MMFF94_ENERGY>
-4.6459

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.369

> <PUBCHEM_SHAPE_FINGERPRINT>
10948715 1 18409725192408377776
12423570 1 11659497725269790718
13024252 1 16592784581382990890
13132413 78 17689989038257582568
13134695 92 17464242843024475879
13380535 76 18411978087275316741
13464514 151 18268717103928608572
14181834 199 18128809751199797486
14817 1 11321993920718969386
15852999 172 18341896328775827884
16945 1 18334861567255273774
18186145 218 18265344914888316605
20473742 2 18116416056073594518
21296965 12 18269280238533786790
21524375 3 18341606066122164372
21947302 44 18410576145599213365
23402539 116 17979634868591087615
23419403 2 17909313239808807578
23526113 38 17417815088463290712
238 59 18271512161597580949
25 1 18272944824842527308
2748010 2 18265357125158852055
305870 269 18337945701671654824
3286 77 17970916557389290711
474 4 18335701628805069045
58051976 378 18409720769098614741
7364860 26 18194673779137741165
7832392 63 17548138831651294725
81228 2 17405134618059023216
9999458 23 17022893541232975844

> <PUBCHEM_SHAPE_MULTIPOLES>
348.86
4.81
3.13
1.54
1.84
0.54
-0.04
-3.78
-0.53
-0.98
-0.12
-0.21
0.29
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.988

> <PUBCHEM_SHAPE_VOLUME>
210.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$