443029
  -OEChem-10091910363D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.7361   -3.1803   -0.7214 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4864   -2.2229    0.0740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    2.0772   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    0.5682    0.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    0.9455   -0.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -0.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -1.0813    0.3007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744    1.4681   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917    0.3423    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    2.0141   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -0.8091    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -0.3305    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    1.0603   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103   -0.7280    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    0.1428    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -2.0618   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -0.3096    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -2.5140   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -1.6380    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    1.7199   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977    2.1929   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    2.5824   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390    1.0814   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0990    2.2732   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225   -0.0235    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4460    0.7309    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    2.6652   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    2.6123    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160   -1.3535   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -1.5214    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    1.1723    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -3.5501   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    1.4917   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484    2.5077    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403    2.9277   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  3  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443029

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
43
31
47
48
7
14
50
52
37
13
39
34
46
55
51
18
12
30
44
22
15
9
42
45
40
53
28
33
35
41
54
6
27
26
21
36
24
17
23
5
10
49
19
25
20
2
29
11
38
8
4
3
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.3
11 0.06
12 0.45
13 0.69
14 0.12
15 -0.15
16 0.18
17 0.08
18 -0.15
19 0.18
2 -0.18
20 0.48
21 -0.2
22 -0.18
3 -0.57
31 0.15
32 0.15
35 0.18
4 -0.36
5 -0.42
6 -0.11
7 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
5 5 6 7 12 13 rings
6 14 15 16 17 18 19 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006C29500000001

> <PUBCHEM_MMFF94_ENERGY>
69.2137

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18339360877039166134
10165383 225 18341897445657709880
10411042 1 17691125938225465150
10493431 412 18339080500776920164
10835480 77 18334288739732205413
12236239 1 16271353098731877763
12293681 160 17846505876398580840
12390115 104 18271539670383239265
12403259 415 18114741534250480749
12788726 201 17346609538326908584
13540713 5 18268127912384924398
1454969 45 18267583692709469463
14790565 3 18412831304035710720
15196674 1 18409729547621266921
15342168 16 18410008853565867756
15475509 35 16515955957727159098
15961568 22 18113338621880847900
17844677 252 18338522919886163681
17980427 23 17894632599615299365
19784866 170 18335703874787614841
200 152 17702090384161940907
21033650 10 14692307117842146395
21267235 1 18338243644001364747
21452121 103 18407758132100060472
21709351 56 18268139864608418511
21756936 100 18199742717036750548
23227448 37 18269274728328090726
23402539 116 18188489060897487079
23557571 272 17241613806242106999
23559900 14 18121496856429967779
245318 6 17388556074752482796
25147074 1 18268974531942948934
293599 30 18341614866847815848
335352 9 18411982447769759942
3411729 13 18334293180753983536
34934 24 18335698385761407795
350125 39 18338518534845535908
5104073 3 18260835860610256849
56616090 163 18341057410516015470
59554788 170 18337675222349006652
59755656 215 18411426111944583732
6327066 14 18337668732627568244
633830 44 18337664226763542119
7808743 9 18267018534926476176
9709674 26 18052258397811294783
9999458 23 18334858265011446910

> <PUBCHEM_SHAPE_MULTIPOLES>
429.81
12.68
3.37
0.72
0.3
0.81
0
-9.34
-0.95
3.54
0.67
-0.13
0.06
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.229

> <PUBCHEM_SHAPE_VOLUME>
244

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$