3333
  -OEChem-04242411523D

 44 45  0     1  0  0  0  0  0999 V2000
    0.4997   -2.0723    2.1072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -4.3137    0.4607 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.3336    0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.5967    1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    2.0032    2.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -1.7309   -0.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    2.5531   -0.8986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    0.2730    0.4401 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2730    1.6000    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    0.3593   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -0.8085   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    2.6577   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    1.4596   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    1.6780    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    3.9880   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.6260   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942   -0.7906    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -1.9224    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -0.6648   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -2.9020   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -1.6443   -2.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -2.7629   -1.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    1.3608    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -1.6391    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.9557   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    0.0936    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    3.3621   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    4.7858   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    4.2024   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    4.0303   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    2.4660   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    0.7391   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    1.8293   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.1940   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316   -1.5360   -3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132   -3.5162   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    2.3730    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    0.6610    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -2.5836    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115   -1.7391    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215   -1.3676    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790    0.9641    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273   -0.0476   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    1.6357   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3333

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
27
26
25
32
21
31
9
18
11
22
30
12
19
10
28
15
16
23
14
7
24
20
13
17
3
8
4
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.12
11 -0.14
12 -0.04
13 -0.04
14 0.71
15 0.14
16 0.14
17 0.71
18 0.18
19 -0.15
2 -0.18
20 0.18
21 -0.15
22 -0.15
23 0.28
24 0.28
27 0.4
3 -0.43
34 0.15
35 0.15
36 0.15
4 -0.43
5 -0.57
6 -0.57
7 -0.6
8 0.42
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
6 11 18 19 20 21 22 rings
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00000D0500000001

> <PUBCHEM_MMFF94_ENERGY>
65.3098

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17331679046816564720
11578080 2 17098886145768540022
11640471 11 16171744775506167668
12035758 1 18123203547773796810
12035759 4 17627469978215685014
12293681 25 18260258647608781367
13140716 1 17905900519336086611
13149001 5 17762046645180588013
14223421 5 18265333915244995318
16945 1 17973145503470854601
19591789 44 18339916138625905642
20028762 73 17839469130345399959
20600515 1 16752650913571726776
20739085 24 17899997207337423777
20905425 154 18268703918631957764
22182313 1 18408891707282324765
23419403 2 17551566297105283202
23559900 14 17977653213377048642
2748010 2 18410010992802283989
465052 167 17826240871728148955
5265222 85 18340473570427450240
57527452 28 14537465464499802764
5845 1 15909659832143255395
59755656 215 18411980299816476751

> <PUBCHEM_SHAPE_MULTIPOLES>
489.77
5.9
4.75
1.87
1.13
0
-0.04
-0.44
-0.43
-2.45
-0.35
-0.07
-0.76
1.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1017.909

> <PUBCHEM_SHAPE_VOLUME>
282.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$