43518525
  -OEChem-05052411163D

 27 29  0     0  0  0  0  0  0999 V2000
    2.2269   -2.9278    1.2369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    2.6437   -1.2794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8688    0.7358   -0.1671 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -1.7003   -1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -0.9579    0.1249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333   -1.7729   -0.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584   -0.5500   -0.7303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6472    2.1186    0.7314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   -0.2412    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -0.6662   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643    0.1112   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -0.5619    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    0.9877    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    1.3388    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    1.7447    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -1.3845    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    0.6787   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    1.0964   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -0.9667    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    0.2737   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.9199   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    1.3915    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    2.6837    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    1.3193   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6894   -1.6093    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903    2.7562    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187    1.7823    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43518525

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 5 cation
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
5 4 6 7 10 11 rings
6 12 16 17 18 19 20 rings
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
02980A3D00000001

> <PUBCHEM_MMFF94_ENERGY>
69.6077

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18413385419599476715
10616163 171 18272651259701989111
11578080 2 18050812642451521280
12107183 9 17763180241705527762
12236239 1 18412544301820555754
12403814 3 18261394400054614741
12553582 1 17843949559024862607
12788726 201 18131353007974224483
13167823 11 18411699872231712983
13583140 156 15357973507849251032
13631057 29 18266455588978430363
13760787 19 18342457010728145123
14386348 63 15626225727480036644
15669948 3 18131624578455812855
16752209 62 17917418835566081991
17492 89 18341050718467351711
17818456 19 17841432527225156608
18186145 218 17240204317675539451
18681886 176 18202278139521725818
200 152 18411132567149694662
20300324 65 18131071558165885121
20511986 3 18339908351423111973
20645477 70 17531236228460464706
20715895 44 17762897667782483769
21033648 144 17677330657730371284
21033648 29 16009018523284510556
21054139 6 18338227280186659534
21065198 48 18411696556490619266
21267235 1 18341620346867369911
21709351 56 18335138691883833612
2255824 54 18261114050185184514
23402539 116 18202281411865026748
23402655 69 18411700963459159924
23557571 272 17489310797588578952
23559900 14 17631175182262316998
23598291 2 18266737991641358882
25147074 1 18341324505604823339
34797466 226 17060062605341417196
34934 24 18340206297578148088
4214541 1 18272652328947878748
474 4 18187086182744037176
5104073 3 18410572860060190970
573450 72 18271516520636023395
6034566 193 16882752177322319660
603831 33 18341884221052407255
633830 44 18335431187820348926
67856867 119 18339918324875399496
7615 1 18411693262287321251
8272917 22 18261680264250304290
9709674 26 18412833468783656390
9971528 1 18408324359551300684
9981440 41 17472977784761688704

> <PUBCHEM_SHAPE_MULTIPOLES>
391.41
10.81
2.58
1.1
1.04
0.34
0.03
-3.11
1.09
1.02
-0.18
-0.56
0.01
-2.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.719

> <PUBCHEM_SHAPE_VOLUME>
221.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$