19402
 OpenBabel05082101303D

 42 45  0  0  1  0  0  0  0  0999 V2000
    4.9598   -3.6266    0.8522 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    0.4351   -2.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204    1.9605   -1.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -2.5913   -1.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038   -0.1762   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    0.3835   -0.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0265    0.2347   -1.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    0.7789   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -1.5132   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    0.0364    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -1.3002    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -0.6334    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358    1.8121    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255    0.5059    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -2.2256    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -0.2976    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -1.8609   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    2.2167   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    2.6562    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -0.4155    1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -1.7683    1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -1.2293    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -2.7928   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    3.5249    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963    3.9642    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -2.4770    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    4.3986    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -0.2502   -2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.1148    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294    1.5463    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -3.2678    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    0.5986    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -2.1212   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    1.5995   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    2.3278    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3269   -0.0859    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   -2.4647    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -0.9803    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -3.7539   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    3.8696   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    4.6439    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844    5.4184    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 15 21  1  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 23  2  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  0  0  0  0
 18 34  1  0  0  0  0
 19 25  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19402

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
41
45
14
42
31
47
3
40
17
19
12
38
48
9
23
33
39
27
22
15
21
37
7
46
43
35
11
25
30
18
16
28
36
20
10
29
4
24
1
26
44
34
6
32
8
13
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
10 0.09
11 0.09
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.18
27 -0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 0.18
6 0.35
7 0.45
8 0.42
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 anion
5 5 8 9 10 11 rings
6 10 11 14 15 20 21 rings
6 12 16 17 22 23 26 rings
6 13 18 19 24 25 27 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00004BCA0000002D

>  <PUBCHEM_MMFF94_ENERGY>
92.587

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

>  <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17543613246291630000
1100329 8 18122063096133373576
11578080 2 17895184519908536629
11640471 11 14836116616253117599
12160290 23 17400046727434453910
12422481 6 18055037009918486296
12553582 1 18342172229132979846
12633257 1 18340223899034486083
12714826 92 17677608657572253918
12788726 201 18121516660924992318
12892183 10 18119826943655181059
13140716 1 18267021665635686658
13533116 47 18263367052874828923
13583140 156 18337955718125810645
14223421 5 18263360463914396429
14363568 33 18338804515295778600
14790565 3 18122907796611617848
14863182 85 17464829256215560143
14955137 171 18340779203867044050
15238133 3 18050025306811925133
15475509 84 18265912280116039513
17974551 9 18115609109544721465
19591789 44 17833822047588927980
20101258 96 18125435320661304866
20739085 24 18343866598195277634
21033648 29 17630871721300591219
21041028 32 18339364046170330600
21756936 100 17337315624483625672
21796203 349 18265922231592194426
23559900 14 17821730555040959071
3552219 110 17970934201642444270
392239 28 17044020957861351891
44802255 64 10806494586560538834
458136 41 18046348801710475356
484985 159 17683805402096055234
57091435 65 18339929323969828208
57527452 28 11985424582733194627
57527573 199 17548981057421281197
6287921 2 18043255840746079706
6442390 28 17615697670663564928
70251023 43 18194373758714358087
7097593 13 18341328997792370771
7288768 16 16763094628889739921
79837 15 17331391486218913984
81228 2 17836911314311658928

>  <PUBCHEM_SHAPE_MULTIPOLES>
539.91
7.89
5.09
1.7
1.71
4.24
0.49
-7.06
-4.45
-5.8
-1.56
1.1
-0.26
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1201.755

>  <PUBCHEM_SHAPE_VOLUME>
287.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
