10234
  -OEChem-05052414563D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.2167    0.2754    0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147   -3.5259    0.8993 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4576   -2.1275    1.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    0.1777   -0.9700 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5147   -1.9549   -0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -0.0932   -1.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -2.3682    0.8572 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0925   -0.7750   -0.6164 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4126    2.4582   -0.0728 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9197    1.0554   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    3.4534    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619    3.0057   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    0.0061    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    0.7944   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    3.0373    2.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -1.2917    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -0.5096   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -1.5526    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712    0.1927   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    0.4999    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.0201   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9644    0.2750    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234   -1.0123   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    2.5013    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    4.4453    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    3.5642    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    2.3424   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    3.9928   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    3.1092   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    1.6155   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    3.8120    2.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    2.9009    2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    2.1063    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -2.5682    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815    1.1855    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521    1.0154    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4365   -0.6337    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5799    0.6747   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243   -0.4922   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -1.6673   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -1.6812   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 19  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  CHG  4   2  -1   4  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
10234

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
10 -0.14
13 0.08
14 -0.15
16 0.13
17 0.13
18 -0.15
19 0.71
2 -0.52
20 -0.14
21 -0.28
22 0.14
23 0.14
3 -0.52
30 0.15
34 0.15
35 0.15
4 -0.52
5 -0.52
6 -0.57
7 0.91
8 0.91
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 12 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
3 21 22 23 hydrophobe
6 10 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000027FA00000001

> <PUBCHEM_MMFF94_ENERGY>
75.9866

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.986

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18040431084517205955
10693767 8 18270669875430106023
11680986 33 18194403522489013832
12035758 1 18262793085723300840
12236239 1 18131635556592330617
12553582 1 18337939096549848431
12788726 201 18268718216857634992
13134695 92 18202001057505963261
13140716 1 18263353866950112163
13149001 5 18264497345831198798
13590594 115 18272098154119786585
14347332 77 18053672369912477070
14787075 74 18410014321011561358
14790565 3 18262248724193631677
16945 1 18187082819890074432
17876694 64 16415492548719033568
18186145 218 18262506100751656005
20510252 161 18267868277300414288
20600515 1 18265075598937848708
20642791 239 17898036713633046076
20775438 99 17695036170598016583
20832881 197 18342177739285961185
21029758 11 18341899588672044336
21634736 98 18197765795019642383
221490 88 18266181827915619763
22149856 69 18118978121375364163
22182313 1 17972878343847098851
22393880 68 18263624287029390111
23402539 116 18339642231196999950
23558518 356 17611741597503359291
23559900 14 18266738163318673009
25 1 18187643583494554747
2748010 2 17974571595594868050
283562 15 18193562164571479288
3060560 45 18334566958627294231
3178227 256 18262534649425744179
3250762 1 17905050600836801906
350125 39 17901965349644638275
474 4 18124580145080566129
5895379 119 15984005677867899553
633830 44 18341322405761233709
7364860 26 18130217280628651705
7471813 234 17774997999256525745
81228 2 18125744308982573248
84936 182 17915454124267486713
9981440 41 17123083475934044841

> <PUBCHEM_SHAPE_MULTIPOLES>
428.15
8.37
3.61
1.39
8.22
1.35
-0.18
-2.59
2.84
-2.61
-1.38
-0.07
0.67
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.481

> <PUBCHEM_SHAPE_VOLUME>
243.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$