70578437
  -OEChem-04232415533D

 31 31  0     1  0  0  0  0  0999 V2000
    2.9718   -3.1726   -0.2273 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -1.7577   -0.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.9186    1.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -0.2730   -0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    1.7069    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    0.4239   -0.3576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0940    0.2374   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706    1.8182    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    2.9741   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -0.8113    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    0.1840   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    0.1194    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    0.0128   -1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -0.0518    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -0.1050   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -0.3866    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    1.6847    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.4887   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.8058   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    2.7548    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    1.0060    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    3.0415   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    3.8724    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387    2.9951   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    0.2747   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    0.1587    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -0.0281   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -0.1367    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8862   -0.5143    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    0.5284    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546   -1.2762    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70578437

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
64
35
9
84
57
29
50
69
12
25
49
19
68
36
58
85
40
78
91
77
82
41
95
24
16
60
94
17
89
37
87
79
21
27
42
43
72
56
23
70
44
26
6
61
55
30
32
38
71
54
15
11
83
93
81
20
92
18
48
65
46
76
13
45
52
8
90
34
74
22
75
59
86
63
88
67
73
62
7
47
33
14
51
3
31
4
53
5
10
2
39
66
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.06
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.28
2 -0.09
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.36
6 0.2
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
3 5 8 9 hydrophobe
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0434F10500000001

> <PUBCHEM_MMFF94_ENERGY>
45.7777

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18187365484293365756
10980938 120 18339641238759049389
11031198 65 18335703904984521268
12326174 3 18335127701120324232
12346645 6 18412544348875389484
12553582 1 18198901410095289238
12644460 14 18342748428548760867
13533116 47 18411427207082298339
13538477 17 17346032389337706365
13581323 91 15285622344001231601
13760787 19 17988926734125087127
14252887 29 18186807993179898739
14289901 80 18341898558322725811
15219456 202 17895179022086289053
15279307 12 17987794258027391038
15422964 175 18195523688667659950
15775835 57 17560242547412171609
16945 1 18340475759568274628
1813 80 17843418292981555678
18186145 218 17894629219576146493
19026448 4 18260547823334856861
19026448 5 18202565103445522223
19049666 15 17750496426049887197
19765921 60 17485361506166552697
19786989 88 18336255855357469964
20361792 2 18197773306753750254
204376 136 18122623014303795576
20559304 39 17988927768610948632
20645476 183 17631732802382545277
20645477 70 18336249194333036919
20671657 53 18339085860980573034
20871998 22 18267299842346617170
21041028 32 18269554953343074680
21524375 3 17757264152310949760
2255824 54 18342182193256594558
23493267 7 16987729059221860735
23526113 38 17899950791050252148
23557571 272 17313103042387865749
23598291 2 18060412525738515695
23728640 28 16175373146645991546
3060560 45 18341333400613878012
31174 14 18334294279543009173
3286 77 18187082819568528899
458136 41 18337397165923488396
474 4 18126565858310693216
6049 1 18041555850035997605
633830 44 17915182540568751532
7364860 26 18412827997274200982
77492 1 17632289103357404893
81228 2 17545863955110047608
81539 233 18262800795358369244
8272917 22 18341622524647618137
88987 49 15410604930510955717

> <PUBCHEM_SHAPE_MULTIPOLES>
313.53
6.91
2.57
1.25
6.75
0.47
-0.12
1.6
1.59
-4.51
-0.18
0.63
0.11
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.983

> <PUBCHEM_SHAPE_VOLUME>
186.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$