43518578
  -OEChem-05042401373D

 27 29  0     0  0  0  0  0  0999 V2000
   -2.8371   -2.0441   -1.3187 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -0.6717   -0.6935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -2.1475    0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -0.6065   -0.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -1.9788    0.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -1.0152    0.4374 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    1.8176   -0.5678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -0.0549   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -0.7361    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725   -0.1236    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -0.0418    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    1.2561   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    1.1901   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    1.8526   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -0.6086   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    1.1105    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -0.0232   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    1.6961    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614    1.1290    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -1.6157    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    1.8583   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    2.8739   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    1.5625    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    2.5901    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178    1.5982    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    2.5723   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    1.2981   -0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43518578

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
26
15
12
5
19
13
14
6
17
20
7
25
2
18
11
16
9
22
4
3
21
24
23
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.29
11 0.1
12 -0.15
13 0.1
14 -0.15
15 0.18
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 0.24
4 -0.6
5 -0.41
6 -0.41
7 -0.9
8 0.1
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 cation
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
5 3 5 6 9 10 rings
6 11 15 16 17 18 19 rings
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02980A7200000001

> <PUBCHEM_MMFF94_ENERGY>
69.2452

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343016684122601427
10616163 171 18272373121962320831
10912923 1 18343023276870936385
11471102 20 18186802487184916420
11578080 2 18124843890010597609
12107183 9 17835242242458938289
12236239 1 18342176661043252981
12553582 1 17971184825431718090
12670546 56 18343017791849844753
12788726 201 17917719011146540441
13167823 11 18412545401147736119
13533116 47 18411134736488071835
13583140 156 18187373185465068073
13631057 29 18051413164878769383
13760787 19 18342177799204383303
14386348 63 16225768514669271233
14739800 52 17917416675614374752
15196674 1 18409168788106831061
15375358 24 16443346494086696585
15442244 35 18265335010535450392
15669948 3 17988641926095505735
17349148 13 18060414703687828661
17492 89 18413393120482022711
17834072 33 18411136952337534783
1813 80 18044665200521942974
18186145 218 17240202122968343682
19050596 39 18412825780686052067
200 152 18411978079318319813
20279233 1 16225767428021530953
20511986 3 18340189852195987193
20612939 158 18186805781604057308
20645477 70 18040991826150932114
20715895 44 17836648527075854633
21065198 48 18412547587275514425
21267235 1 18411708664008766311
2255824 54 18260836998945368550
22646028 1 18413387627159945201
23048698 100 18334858311801789305
23402539 116 17917701389053960981
23402655 69 18410575106148679532
23557571 272 16486706817697373545
23559900 14 17273425967098794750
23598291 2 18339082592510226951
29717793 49 18201155468934418055
312423 11 18339655468238603251
34797466 226 16845298301696359104
3545911 37 18334297616853956365
4409770 3 15745303545623229399
474 4 18115030830484203244
5104073 3 18410578370619172345
573450 72 18202280269524830953
602551 16 16343411912313314399
603831 33 18270958054644172983
67856867 119 18340760546128502176
77492 1 18342176665327670767
9709674 26 18342465802917083831
9981440 41 17544751687065873944

> <PUBCHEM_SHAPE_MULTIPOLES>
368.96
10.57
2.14
1.03
2.78
0.33
-0.01
-0.01
-0.7
-0.73
0.05
0.24
-0.01
-2.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.876

> <PUBCHEM_SHAPE_VOLUME>
205.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$