6938
  -OEChem-10091910573D

 22 22  0     0  0  0  0  0  0999 V2000
    2.1032    0.2966    0.0828 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -0.2018   -1.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    1.6954    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -0.6843    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.2161    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -1.0089    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329    0.1458   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -1.0441   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724    1.4061    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666    1.3709    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385   -2.3010    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    0.1092   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -1.9964   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    2.3763    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    2.3049    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -2.3121   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -2.5228    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -3.1349   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077   -0.7662    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    0.9933    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758    0.0715   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    0.3509   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6938

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
10 -0.15
11 0.14
12 0.14
13 0.15
14 0.15
15 0.15
2 -0.68
22 0.5
3 -0.65
4 -0.65
5 -0.01
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001B1A00000001

> <PUBCHEM_MMFF94_ENERGY>
23.209

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335137605235865353
12032990 46 18411991281926624247
12524768 44 18270686492436111612
12897270 3 18410858737430957797
12932764 1 18259423026591199957
13380535 76 18271241754725127116
14325111 11 18410572907426110609
15775835 57 18260548943799218016
16945 1 18411982421182076891
18186145 218 18412546513623478133
18522853 295 18411422795317181842
193761 8 17834675994181778977
20201158 50 18060146439882846846
20559304 39 18262794069270648842
20645476 183 17749683998473097190
20871998 184 17912368937151464671
21028194 46 18187643583204021125
21040471 1 18410293605497058418
23235685 24 18409162225491442985
23402539 116 18271794765992402396
23402655 69 18195789805854112117
23463225 33 18334287630743789427
23552423 10 18046068155535780755
23559900 14 18343308093996964940
2748010 2 18194401327987331829
369184 2 18261104197060442705
5084963 1 17988649562220167248
528886 8 18411414046663874883
7364860 26 18198339563652797022

> <PUBCHEM_SHAPE_MULTIPOLES>
233.2
4.72
1.82
0.8
1.68
0.44
-0.1
-0.75
-0.11
-0.37
0.08
-0.49
0.06
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.204

> <PUBCHEM_SHAPE_VOLUME>
137.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$