10872661
  -OEChem-04262410423D

 42 42  0     1  0  0  0  0  0999 V2000
    0.5776   -3.2648    1.2478 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    0.1400    0.2400 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -0.3753   -1.9172 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    1.6558   -0.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    0.0302   -0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -0.1709    1.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209    1.2301   -0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -0.8888   -0.6742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7412    2.7338    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -1.2364   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -0.8674   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881    0.1649   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    2.6289    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    4.0468   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7795   -1.0839   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -1.8143    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.8423    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    0.2224   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -1.7848    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818   -0.7524    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904    1.2284   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -1.9147   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893    2.6733    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448   -1.9070   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    0.9303   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    3.5900    2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952    1.9204    2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    2.3176    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    4.1405    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    4.0849   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    4.9059    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4860   -0.4017   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423   -0.6480   -2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736   -2.0473   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -1.0687    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -2.1720    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   -2.6755    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.5360    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -0.7681    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166    0.3417   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643    2.0986   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934    1.3507    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10872661

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
40
48
55
10
22
56
9
57
47
12
8
43
50
35
42
51
17
38
29
33
41
5
14
26
30
34
37
46
23
24
53
31
25
19
44
20
1
54
3
39
49
52
45
58
11
27
32
4
36
16
28
15
13
21
6
18
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.28
11 -0.14
12 -0.15
17 0.11
18 0.08
19 -0.15
2 1.24
20 -0.15
21 0.28
25 0.15
3 -0.34
38 0.15
39 0.15
4 -0.55
5 -0.55
6 -0.7
7 -0.36
8 0.48
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 6 acceptor
1 7 acceptor
3 10 15 16 hydrophobe
3 9 13 14 hydrophobe
6 11 12 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00A5E75500000002

> <PUBCHEM_MMFF94_ENERGY>
48.885

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18340208587296630114
10670039 82 18337124427675831388
10871710 139 18339372923720701156
1100329 8 17976269250233138210
11045515 52 18334853961316845669
12403260 363 18263071150833783138
12788726 201 18201151032618569713
13140716 1 17903646520704828528
13911987 19 18189622811471504974
14178342 30 17975394842379419650
14787075 74 18193277622450308958
15375358 24 15574712512792409246
15420108 30 15819570071743182361
18222031 100 17560506422129693039
18981168 100 16772393898535646626
192875 21 18187916266620138458
200 152 18334849528646812903
20510252 161 18410860966434575466
20600515 1 17415860216891987599
21049683 271 18117558646961763285
21330990 113 15812854997407040891
22907989 373 18058720291697833781
23402539 116 18271528683856707759
23419403 2 17772438357846554873
23557571 272 17988354858686162657
23558518 356 18050281467077306867
23559900 14 17967524684181779498
23598288 3 18129370510867558837
312423 11 18337118865123054550
532947 4 17909820273752028289
5486654 2 18263367039277510398
7097593 13 17758395175823516050
7164475 11 18268985401834729679
7615 1 18264486179000443402
7832392 63 17760084021515283218
81228 2 18127987317045468489

> <PUBCHEM_SHAPE_MULTIPOLES>
411.21
8.14
3.8
1.49
3.71
2.64
0.22
-0.55
-2.46
-1.63
1.65
-0.92
0
-1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.124

> <PUBCHEM_SHAPE_VOLUME>
253.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$