2393574
  -OEChem-04232407213D

 28 29  0     0  0  0  0  0  0999 V2000
    0.7411   -2.3018   -0.8226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -0.3519    1.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -1.3646   -0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    0.3189   -0.9353 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    1.5602   -0.6660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    0.1536   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    0.0260   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.6627   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -0.0145    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325    1.3516   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    1.1652   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -1.2325   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    2.5044    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.6336    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    1.0460    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821   -1.3519    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   -0.2126    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057   -0.7104   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    1.0261   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572    2.1519   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -2.1357   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    2.3876    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    3.4429   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    2.5975    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    1.9330    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -2.3323    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591   -0.3057    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212   -0.7865    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2393574

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
8
10
9
1
11
4
6
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.12
10 0.11
11 -0.15
12 -0.15
13 0.18
14 0.81
15 -0.15
16 -0.15
17 -0.15
2 -0.65
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.57
4 0.31
5 -0.71
6 0.4
7 -0.14
8 -0.03
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 acceptor
3 2 3 14 anion
5 4 5 8 9 10 rings
6 7 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
002485E600000002

> <PUBCHEM_MMFF94_ENERGY>
36.6901

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 12179841693314000263
10498660 4 13470138341517405491
11471102 22 18408605872243765510
12251169 10 18411139125849566319
12382932 28 18410857629487553487
12507560 40 18334294288418170221
12633257 1 18410303484359546633
12644460 14 18261671575695163800
13296908 3 17167853188582683229
13675066 3 17846495920147358098
13693222 15 18188211008914336997
14576447 43 11386375875786556993
15163728 17 14619382164407836240
15209289 33 17748832894963674835
15239191 94 17313100843369897787
15375462 189 17749104452918817218
15527383 91 18334861605931162820
15653759 3 17822007597163053077
16945 1 18341608174887621540
17804303 29 18333740087043774215
18186145 218 12966864458391155973
19049666 15 18048318843121520901
200 152 18201143439248142695
20281475 54 17749104453008520114
20361792 2 15647057105382774199
20645477 70 18262220205684061311
20671657 53 12035443956498556519
20871999 31 9583225103890383185
21065199 12 18408888472871406969
21713013 43 11675173587501575497
21731228 192 17989204858684798911
21756936 100 17699569448633790516
22169311 14 18335423456752686529
22646028 28 16805610282671849307
23114952 82 11095625410483764528
231179 274 14476962255183077898
23402655 69 9367356916061013371
2748010 2 18190434165575743332
3286 77 18333733550082443979
4028521 119 12535355562873283923
5104073 3 18337681901123288273
5262128 65 12107795060027694243
7097593 13 18337390564400713141
7615 1 17631434838594180357

> <PUBCHEM_SHAPE_MULTIPOLES>
330.02
7.78
2.09
1.26
2.02
0.2
-0.15
-0.29
-3.81
-1.09
0.11
0.03
-0.1
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.694

> <PUBCHEM_SHAPE_VOLUME>
185.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$