43518522
  -OEChem-04192415473D

 27 29  0     0  0  0  0  0  0999 V2000
    2.5980   -2.4372    1.5186 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    1.1925   -0.6011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -1.9489   -0.9294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -0.7801    0.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -1.9043   -0.6898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -0.7627   -0.5827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676    2.0915    0.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -0.1177    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.6867   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    0.0390   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -0.3280    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    1.2000    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    1.3573    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    1.9066    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -1.0085    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    0.8222   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304   -0.5386    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    1.2921   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538    0.6116   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -1.7835    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    1.7201    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    2.9235    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    1.3605   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715   -1.0679    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370    2.1868   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293    2.8433    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4270    1.6512    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  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
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43518522

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
23
20
17
12
16
7
21
6
18
26
24
2
13
25
19
5
14
15
4
22
11
8
9
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 -0.15
18 -0.15
19 0.18
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>
02980A3A00000001

> <PUBCHEM_MMFF94_ENERGY>
67.2549

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410849941454032147
10498660 4 18130792239474039568
10616163 171 18342458157606226255
10759866 29 18411418376065061018
11578080 2 18047433864810285380
12107183 9 17833266415921831770
12236239 1 18407759226863020754
12403814 3 18114464470754133789
12553582 1 17985815154794715231
12788726 201 18342452682024129171
13167823 11 18409448063928332978
13583140 156 17968391073754050633
13631057 29 18191586560703460707
13760787 19 18411700967548333986
14386348 63 16200435779571079948
14790565 3 17842006494361445569
15196674 1 18411420592257382812
15442244 35 18119245065437949138
15669948 3 18272926124718392479
16752209 62 18131058347136964383
17492 89 18410573942387446987
17834072 33 18411983572702791308
18186145 218 17095243600905193530
19050596 39 18335419045668091658
200 152 18336262435337174678
20300324 65 18272092724737083725
20511986 3 18336530660287250508
20645477 56 18201444649262149697
20645477 70 17167850947010921850
20715895 44 17760641465569278317
20871999 31 18273492390650070061
21033648 29 15554439670070283602
21054139 6 18262795297974537454
21065198 48 18408882919225426946
21267235 1 18340777034396999695
2255824 54 18113620041449900394
2297311 6 17774733046570031629
23402539 116 18343864433310123460
23402655 69 18409168801155049036
23557571 272 17775011205900723804
23559900 14 17845092861896160070
23598291 2 18263358105756077634
2838139 119 17244687980872500261
300161 21 18410007719668250940
34797466 226 17417540228174091692
34934 24 18409450254324763176
4214541 1 18342459231437279164
474 4 17895198839592789964
5104073 3 18408321073299952794
573450 72 18340760477166152923
603831 33 18411129273010219774
633830 44 18187376441129497454
67856867 119 18409720756340144674
7495541 125 16486974050968283802
9709674 26 18341338833373448030
9981440 41 17254840192433029960

> <PUBCHEM_SHAPE_MULTIPOLES>
368.96
10.77
2.23
1.02
4.22
0.6
-0.09
-3.07
1.45
-0.49
-0.4
0.06
0.23
-2.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.358

> <PUBCHEM_SHAPE_VOLUME>
205.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$