22595194
  -OEChem-05112411173D

 40 42  0     1  0  0  0  0  0999 V2000
    5.9716   -0.1927   -0.5181 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    2.7603   -0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    2.0872    1.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.1512   -1.0113 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4672    0.1660   -0.3588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2051   -2.0862    0.0564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9487    0.4734   -0.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1409   -0.5913    0.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6665   -2.0200    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -0.0488    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -1.5418    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -0.4935    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.4007   -1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    1.8493    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -0.7577    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -0.1398   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220   -0.6681    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -0.0503   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087   -0.3145   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    4.1202   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142    0.9451   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -3.1203   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.5122   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029   -0.4050    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -2.3879   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -2.7056    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    0.1975    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756    0.5650    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -1.7222    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586   -2.0064    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -0.6764   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293   -1.3477   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   -2.3923   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -1.0363    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.0336   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -0.8776    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    0.2174   -2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088    4.7425   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    4.4446   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    4.2307    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22595194

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.11
12 -0.14
13 0.27
14 0.66
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.11
2 -0.43
20 0.28
3 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.81
5 0.27
6 0.27
7 0.06
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0158C67A00000001

> <PUBCHEM_MMFF94_ENERGY>
53.8001

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18342170090318738482
104564 63 18337391539442548881
11132069 177 18131072623243908563
11578080 2 17534588733702348572
11640471 11 17823708451726123132
11680986 33 17908132527835126195
12107183 9 17612867103270197626
12236239 1 17894351077388809338
12553582 1 18408885165382611659
12788726 201 18337102355068445065
13027679 85 18335143145833386937
13140716 1 18337118980596334001
133893 2 17908149033494541521
13681431 1 18125999618591320193
14142880 1 17969507013093839125
16752209 62 18336253557692605762
16945 1 18407759226889621915
17134986 127 17472702425200812972
17349148 13 17240485832145602290
17357779 13 18130488812866549781
1813 80 18200608002280173767
18927931 339 18411709772685322526
19868273 325 18413108389734666655
200 152 18040431118233827350
20510252 161 18340492162248727672
20600515 1 18127431122548076790
20671657 53 18197765795077463015
21041028 32 18265632025126084769
21339142 126 18412829053604099239
21524375 3 17616245888858107345
22094290 60 18412548700083448678
2297311 6 18340784697183106334
23402539 116 18412826889193952318
23419403 2 17057201654331449017
23557571 272 18201723916762729260
23558518 356 17902502697530558547
23559900 14 18410289251196558506
23598288 3 18264765454753626914
2748010 2 18267289018955223777
3286 77 16415192438111495818
350125 39 17762914168623925963
6049 1 17774994670851563104
81228 2 18341056216014194201

> <PUBCHEM_SHAPE_MULTIPOLES>
400.81
8.34
2.91
1.3
11.61
4.06
-0.02
-3.03
-1.65
-3.22
0.12
-0.25
-0.31
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.675

> <PUBCHEM_SHAPE_VOLUME>
232.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$