23550194
  -OEChem-04232418363D

 25 26  0     0  0  0  0  0  0999 V2000
    2.2292   -1.0338    0.0831 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -1.7199   -1.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -0.5122    0.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -1.9574    1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    0.1974    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    1.3558   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    0.3390    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -1.0684    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -1.1904    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    1.2141   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    2.6214   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    1.6043    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -0.0513   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    2.7434    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -2.5419    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134   -1.9953    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    2.0907   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    3.5254   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.7462    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -0.1320   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.7286   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -2.9833   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   -3.2056    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -2.4948    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -2.6007   -1.4873 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  7  1  0  0  0  0
  2 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23550194

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.15
21 0.15
25 0.5
3 -0.65
4 -0.65
7 -0.01
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 5 6 7 11 12 14 rings
6 5 6 8 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
016758F200000001

> <PUBCHEM_MMFF94_ENERGY>
39.7466

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.529

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17689997164399088141
10967382 1 18338233752438045715
11578080 2 17170084042183900628
11680986 33 18339916125625128193
12382932 28 18340761568314485152
12524768 44 18343018861285827261
12553582 1 18409446947205349995
13140716 1 18410855481682204489
13380535 76 17543908361472568296
14178342 30 18268705198474664281
15001771 113 18411705404291976225
15375462 189 18186804647147356291
15442244 35 18411984689267739689
16945 1 18265895765655081825
17990270 104 18340488975187892975
193761 8 18338233881403498873
19868273 325 18338238167527289029
20510252 161 17839739270760452624
20645476 183 17537181162765607844
20645477 70 18051969514021507295
20871998 184 18201151040575241838
20871998 22 18341902878442913182
21197605 99 15525473456939046955
21501502 16 18338520862517525613
22213442 358 18411982485501149774
22721475 48 18412546496126837860
22802520 49 17626112940523153926
23184049 29 18410009948740271423
2334 1 18266178507710344369
23402539 116 18125421034698141070
23419403 2 16902639941723883449
23463225 33 18338234976271863317
23552423 10 18262518220701050181
23557571 272 18129385887209115886
23559900 14 18196929964799013294
2748010 2 18410851096663123621
33824 294 17689151640347880891
34934 24 18337660936733774912
43471831 8 17904759234471579584
5493415 88 18338230565445711706
5902787 121 18335133215378544354
7364860 26 18198060476551133569
81228 2 18196376909521625976
8809292 202 18334015012010917579

> <PUBCHEM_SHAPE_MULTIPOLES>
294.93
4.55
3.08
0.76
0.75
0.75
0.08
-2.4
0
-0.29
0.01
-0.26
-0.3
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.653

> <PUBCHEM_SHAPE_VOLUME>
164.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$