66297458
  -OEChem-05132421443D

 36 38  0     0  0  0  0  0  0999 V2000
    4.7049   -1.3451   -0.6936 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3319    1.3815   -0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    0.5670    0.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788   -1.7904    0.2134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    0.2493    1.5796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -0.2412    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    0.0178   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -0.5033    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    0.2611    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.2876    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -0.2540    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -1.9976   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    0.0379   -1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -0.9877   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    2.7297    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218    0.5185   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -0.0048    2.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    0.2980   -2.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280    0.5385   -2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -3.4268   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    3.6641    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -0.4505    2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.1457   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918    1.2087   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    3.0253   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278    2.8358    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459    0.7101   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -0.0018    3.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    0.3128   -3.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8148    0.7422   -2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -3.5734   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -4.0778   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017   -3.7584    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141    3.4071    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    3.6094   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    4.6988    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66297458

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
2
8
7
6
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.11
10 0.41
11 -0.15
12 0.17
13 -0.15
14 0.11
15 0.37
16 -0.15
17 0.16
18 -0.15
19 -0.15
2 -0.87
20 0.14
22 0.15
23 0.15
24 0.4
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
4 -0.62
5 -0.62
8 0.62
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 donor
1 5 acceptor
3 2 3 10 cation
3 3 4 8 cation
6 3 4 8 10 12 14 rings
6 5 6 7 9 11 17 rings
6 7 9 13 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03F39E7200000001

> <PUBCHEM_MMFF94_ENERGY>
71.6275

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.764

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 16733253643125818840
10366900 7 17968095270265007687
105312 117 18048598415771266988
11582403 64 17535150592496316136
11640471 11 17703520955515136993
11725454 13 17678713812781723513
12236239 1 17560800983449702459
12403259 415 17967537886573494289
12553582 1 18197788695912033750
12788726 201 16822203798578412666
13009979 54 17274258323102642438
13134695 92 18264486175075085574
13140716 1 18338529650432317210
13911987 19 18263383421011050950
13965767 371 13191173502012658207
15342168 16 18267315406854891561
15842332 3 17632583716744543155
16752209 62 16056593210803232247
17349148 13 18200864085600576450
1813 80 17699582346473224638
18186145 218 18410011035409182378
18219364 16 18191026900721225520
18915476 22 18407761443013378482
200 152 18130222653548115619
20600515 1 14764352583150536450
20645477 70 18409166593452285382
21033648 29 17822290219128367844
21065201 7 16443072694195367482
21486144 27 18334303079836020771
21639500 275 18411982464152881474
21756936 100 17487082169229217544
22112679 90 17060060315442977217
2255824 54 18272092678072867670
22907989 373 17114938354304797556
23526113 38 17970062236643570858
23557571 272 17168157732050293027
23559900 14 18409444761436216226
23598291 2 17703797998138352040
238 59 18336815425256252926
312423 11 17632863035510533911
341906 21 16081081589036803405
474 4 18343020034228734552
574716 61 17917429869068046836
6049 1 17749686107275314755
633830 44 17987259844205922936
7399639 24 18042692869570925899
7471813 234 17917426480760778360
7615 1 17632576011446600673
77492 1 17560802087303750907

> <PUBCHEM_SHAPE_MULTIPOLES>
418.19
8.9
2.83
1.97
0.69
1.26
0.13
2.43
-2.33
6.42
-0.2
-3.33
0.06
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.15

> <PUBCHEM_SHAPE_VOLUME>
236.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$