6455325
  -OEChem-10101915573D

 49 49  0     1  0  0  0  0  0999 V2000
   -7.1490   -2.8088    0.4816 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    0.6092    0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    1.1768   -0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    0.7948   -1.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358   -0.1932    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698   -0.3770   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.0307   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645   -0.5274    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    0.2309    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2759   -0.6346   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    0.4136   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4711   -0.7459    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    1.0159    0.3407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5722    0.7900   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    2.2707    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112    0.2574   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660    0.6584    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578   -1.0916   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672   -0.2897    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534    2.0979    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591   -2.0396   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139   -1.6387    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -1.0759    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174    0.6628    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366    0.4874   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -1.2584   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -0.8316   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436    0.9090   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082    0.3371    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   -1.4181    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -0.6269    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    1.1033    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027    0.2464   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2473   -1.5117   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    1.2873   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -0.4764   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3916   -1.6342    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   -0.8231    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5470    0.1337    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    0.1471    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114    2.2060    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    2.4444    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    3.1535    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -1.4192   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1457    0.0211    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9194    2.4265    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486    2.7205   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5223    2.2758    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482   -3.0870   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6455325

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
72
27
48
76
10
6
78
16
56
43
71
54
32
33
68
31
23
67
51
11
69
34
47
17
41
18
58
14
70
15
22
3
36
46
45
64
63
52
49
8
25
66
35
73
65
50
13
19
24
28
5
62
59
2
77
42
44
30
21
29
9
37
26
61
57
12
53
20
38
55
74
60
39
75
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
11 0.28
13 0.34
14 0.66
16 0.08
17 -0.14
18 -0.15
19 -0.15
2 -0.43
20 0.14
21 -0.15
22 0.18
3 -0.36
4 -0.57
44 0.15
45 0.15
49 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 3 acceptor
1 4 acceptor
3 5 7 9 hydrophobe
3 6 8 10 hydrophobe
6 16 17 18 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0062801D00000001

> <PUBCHEM_MMFF94_ENERGY>
35.6018

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17346595266962349340
10299344 5 18259987072489191022
106641 1 15195285352688778351
11315181 36 18409450280078840129
12089408 11 18113620072068020004
12091667 2 16877944914800882125
13288520 33 18334295388356741029
13885169 127 18341050731599445880
14202775 3 18338802218396643330
14251764 18 18040997328969318114
14251764 46 18410292501595361901
14729087 3 9511463316638984854
15183329 4 16660359298952612826
15461852 350 18334582326647792964
15510794 2 17917714565707826142
155225 1 10447939364928929579
15690457 1 17967811653154806890
15716309 27 18411981369352861500
17093844 174 18273215275234229857
18335252 98 18273217496049014798
20721686 146 9871208119721851627
21150785 3 16153707627019239618
21267235 1 18335143137475651947
21315759 40 18187368702009736876
21362267 313 10159710067562426742
21792961 116 18187362174140034119
23035841 295 18408606967449850477
23522609 53 17897194388393783188
23559900 14 18343578538701496737
5104073 3 17273712969603488754
559249 180 18335139800444149631
59682541 35 17917989495486647778
5969126 39 16805598153541839892
67123 10 18408323290547529460
9953998 17 18059856155611824321
9980921 7 12247412168617269779

> <PUBCHEM_SHAPE_MULTIPOLES>
437.01
29.44
2.1
0.97
76.77
0.42
0.14
16.54
-6.76
-5.87
-0.49
0.13
-0.19
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.461

> <PUBCHEM_SHAPE_VOLUME>
263.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$