43518561
  -OEChem-04242420283D

 27 29  0     0  0  0  0  0  0999 V2000
    3.0997    2.1298   -1.5037 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    2.1102    0.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998    0.6626   -0.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    1.9768    0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945    0.9479    0.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442   -1.9255   -0.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    0.0710   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629    0.7267    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.0726    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -1.2584   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -1.2579   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    0.1426    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -1.8948   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    0.7335   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -0.9845    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    0.1975   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968   -1.5206    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -0.9297    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    1.6744   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -1.8434   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -2.9273   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -1.4535    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    0.6462   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040   -2.3950    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -2.7011   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837   -1.4237   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6099   -1.3464    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43518561

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 cation
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
5 2 4 5 8 9 rings
6 12 14 15 16 17 18 rings
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
02980A6100000001

> <PUBCHEM_MMFF94_ENERGY>
66.4917

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412541020317985079
10616163 171 18412828005627466926
11578080 2 18118935153219878796
11615757 297 18040149626198229070
12107183 9 17833266420174679090
12236239 1 18334857220858990566
12251169 10 18336828589346689768
12670546 56 18412538842764135308
12788726 201 18270690877919591211
12916754 54 18186515527144585327
13167823 11 18408886239330124754
13538477 17 18412542106949920672
13583140 156 16988546984335813686
13675066 3 17774997964901691526
13862211 1 18129375064129543631
14420673 8 17982453690135254286
15375462 189 18113894910697850946
15442244 35 18336544928590282568
15669948 3 18272651293929339007
16752209 62 18201709669965987383
17492 89 18410857659321157870
17804303 29 18130784577051611651
1813 80 17677902219420515390
18186145 218 16660361497981025832
18222031 100 17630319977502556639
19050596 39 18408323285129033688
19422 9 18407759244227642682
200 152 18334569183246332079
20279233 1 16272207479316652012
20281475 54 18335975390152020922
20510252 161 17988928881292178595
20645477 70 16515948295125947594
21065198 48 18409445882395981642
21267235 1 18410299137410005238
2255824 54 18040718099985891270
22646028 1 18335415772992760546
22646028 28 18408036329689962442
23402539 116 18060127774424723951
23463225 33 18408884014616108830
23532345 12 18410572877540460326
23557571 272 17703800227257709110
23559900 14 17916599622141145510
23598291 2 18334019389004501116
312423 11 18335148617236574326
4214541 1 18413106139219191896
474 4 17678744655596237996
5104073 3 18411980269424607002
573450 72 18412820266032530962
58051976 100 18335422352534485652
67856867 119 18264201577662607080
7097593 13 18191861232710223114
7615 1 18408037433533364012
77492 1 18334577949290206044
77779 3 18412825776844797738
84936 182 18121788485205563212
9709674 26 18412552011171470294
9981440 41 17470166324918470720

> <PUBCHEM_SHAPE_MULTIPOLES>
346.51
9.21
2.2
1.02
1.72
0.47
-0.08
-1.05
0.41
-0.63
-0.14
0.36
0.13
-2.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
750.434

> <PUBCHEM_SHAPE_VOLUME>
189.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$