12947024
  -OEChem-04202405423D

 30 32  0     0  0  0  0  0  0999 V2000
   -1.5209   -4.3401    0.9920 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    1.5730    1.4233 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915    3.7043   -0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106    1.4371   -0.7598 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    1.8648    0.6165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -0.2877    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888    0.6208    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    0.1146   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282    0.0808   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -1.6177    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    2.4438    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.8466   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612    2.5937   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -2.5510    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293   -2.1699   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    0.5949    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -0.9324   -1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209    0.0875    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -1.4398   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.9297   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -1.9334    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568    1.5526   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    3.4391    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546    1.8658    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -0.5657   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -2.8871   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -1.3255   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    0.4851    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -2.2251   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949   -1.3231   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12947024

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.15
11 0.31
12 -0.15
13 0.57
14 0.11
15 -0.15
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 0.15
22 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.55
5 -0.7
6 0.09
7 0.28
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 3 acceptor
1 4 donor
1 5 acceptor
6 6 8 10 12 14 15 rings
6 9 16 17 18 19 20 rings
7 4 5 6 7 8 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00C58E5000000001

> <PUBCHEM_MMFF94_ENERGY>
76.2652

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18272372005428786990
10906281 52 18195244649121775545
11578080 2 15728056051956750452
11582403 64 16545444854730370496
116883 192 18411982502644193261
12173636 292 18263643957325380557
12500047 106 18265334997914188884
12553582 1 18049736400993179279
12730499 353 17616822033384208717
12788726 201 18409726253255107819
13140716 1 18195249042477498994
13294875 104 17691387625864771784
14022347 108 18261115231069030651
14223421 5 18271241720375951312
14790565 3 18337962190758440557
14863182 85 15738544499981766263
15415430 2 18410857663631338811
16752209 62 18335410219399710355
167882 2 17180808450640873957
16945 1 18333729139077126003
17357779 13 18270951449100425549
19049666 15 18343021043351000022
19591789 44 18123478181025821051
20510252 161 18411982434030055681
20600515 1 17825647105057259245
20645477 70 16968286605820693087
21285901 2 18272653458941120143
21452121 199 17829047963199405038
21665056 4 18192439575515112191
22182313 1 17989203772759478288
22802520 49 18201718435872724184
23402539 116 18339630218120706127
23419403 2 17345734387395542857
23557571 272 18339079405755250084
23559900 14 18412257351119271400
2748010 2 17909255128853540577
314173 41 17974853079388990403
46194498 28 17114897603908548639
7364860 26 17256813819882661099
81228 2 18410866481246488697
8809292 202 18341897368126258510
9709674 26 18343585123086561734

> <PUBCHEM_SHAPE_MULTIPOLES>
394.43
5.96
4.3
1.12
5.18
0.04
0.01
-2.57
-0.92
-4.47
0.69
0.36
-0.1
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.704

> <PUBCHEM_SHAPE_VOLUME>
217.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$