24726782
  -OEChem-04192419343D

 29 29  0     0  0  0  0  0  0999 V2000
    5.9566   -1.7423    1.3038 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    2.0839    1.6305 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285   -1.5029    0.5815 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    1.9822   -1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470    0.6228   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   -0.3325   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.1242   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.4245    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    0.8019   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686   -0.4726    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877    0.2531   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    0.7703    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -0.8073   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    0.2271    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358   -1.3506   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865   -0.8333    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    1.3921   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206    1.1461    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -1.0813    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -0.8684   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542   -0.6055   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -0.9029    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    0.9353    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863    1.2052   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9644    0.1183    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051   -0.9646   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159   -1.2185   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751    0.6294    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -2.1759   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  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
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24726782

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
90
76
85
25
38
89
12
19
83
82
48
40
50
23
87
42
93
55
18
49
43
81
28
72
21
46
71
44
69
73
34
17
57
51
88
78
80
22
75
15
68
30
32
4
16
59
67
79
45
86
56
35
61
2
5
36
77
63
91
29
62
33
14
65
10
60
20
13
7
8
39
54
3
27
6
11
37
74
53
31
70
52
26
47
9
66
41
24
92
64
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
10 0.29
11 0.09
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 0.18
2 -0.18
27 0.15
28 0.15
29 0.15
3 -0.18
4 -0.57
7 0.06
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
4 5 6 7 8 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01794CFE00000001

> <PUBCHEM_MMFF94_ENERGY>
28.6309

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 11240003360353122998
12236239 1 18409452509330000733
12251169 10 17988928885392070980
12507560 40 16988297373299355893
12596602 18 18341326722277096392
12633257 1 16988284277912428154
13288520 33 18186239528277524751
13533116 47 18334577988345942368
13551218 46 18411417272417176302
13675066 3 16415195651332322844
1420 369 18113898235108376946
14341114 176 17917714621621502376
14911166 2 12901542485860093951
15880784 105 18260267426358086128
17780758 139 18272363132142092706
17870717 6 14490477456480488554
1813 80 18187660093390818572
187816 3 14056996148597416933
19784866 240 17822016436374572863
200 152 17531245058707035484
20645477 56 15051727586980506164
20645477 70 16877942754975287294
20871999 31 13767920230502368463
21637258 2 18261950851405895739
21650355 55 17846217804125164837
22224240 67 14692574329954672687
22849339 104 12973901290033570448
2297311 6 17488763240887896828
23175994 123 16588309405632875589
23198884 109 12973598924330506918
23402539 116 18410291410678943629
23402655 69 8502655900738556940
26918003 58 18410296947398398059
2748736 6 11022095558462858882
2916195 48 12967126120968670478
300161 21 8430314624411356724
351380 3 18186799180202770170
5104073 3 17702110377182119307
559249 180 18261390031940674607
59682541 52 12613294457477140352
69474 34 16774080708713875921

> <PUBCHEM_SHAPE_MULTIPOLES>
329.01
13.39
1.79
1.29
17.45
0.44
0.22
-8
4.97
-0.89
0.47
-0.06
0.14
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.492

> <PUBCHEM_SHAPE_VOLUME>
201.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$