124111194
  -OEChem-06202408573D

 24 25  0     0  0  0  0  0  0999 V2000
    4.8667    0.6275   -0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    1.7095    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -0.3621    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -2.3330    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358   -1.8430   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -1.0512    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    0.0577    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -0.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.4799    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    0.3837   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402   -0.1820   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394    0.5747   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323   -2.9262   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -2.9248    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -2.1924   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -2.1933    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014   -1.7813    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    2.2291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    2.5063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -1.2596   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6163    0.1012   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231    1.6587    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124111194

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.62
11 0.11
12 -0.15
13 -0.14
14 -0.3
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.48
4 0.14
5 0.3
6 -0.14
7 0.12
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 14 hydrophobe
1 2 acceptor
5 3 4 5 6 7 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0765C95A00000001

> <PUBCHEM_MMFF94_ENERGY>
42.5098

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.457

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855447264378406
10980938 120 18337390444025519330
11132069 177 18411697711810123259
11471102 20 18410852127539527821
12251169 10 18333446564847256992
13380535 76 18411138051865350454
14251717 144 18411416181410365967
14325111 11 18411136926799956357
14897335 6 18411980282140858822
14911166 2 18341338850932560244
14943859 89 18342458166295848242
14993402 34 18410294713793767196
15196674 1 18338517434827622821
15536298 74 18272089349246282014
15775835 57 18411139147065783991
16945 1 18410575114954800738
18186145 218 18343588412688527933
18522853 276 18413670201321541464
193761 8 17834394905435607340
200 152 18202558480474199981
20510252 161 18272653402727094176
20645477 56 18339079397513702432
20645477 70 18268987592906458167
21501502 16 18121498218081806604
21524375 3 18410856572572404590
23402539 116 18271799150911340629
23402655 69 18343014455071673741
23463225 33 18334572408893209474
23559900 14 18272373118600763380
25 1 18410853252541533927
2748010 2 18123191469951297894
293599 30 18410014355682730756
3071541 37 18334862671320539622
366044 4 18410011052494184002
449060 62 18412546475047568891
4990 188 17918001572090516092
5104073 3 18410292553140342627
528886 8 18411132554544257266
53812653 166 18413386562065993808
58051976 378 18413388722313328413
69090 78 18272085028182095694
7364860 26 18269838609920585062
81228 2 17689139532602913003
81539 233 18187363194849151415

> <PUBCHEM_SHAPE_MULTIPOLES>
283.21
7.62
1.94
0.61
0.43
0.73
0
-2.91
0
0.06
0
-0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.827

> <PUBCHEM_SHAPE_VOLUME>
165.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
