21771692
  -OEChem-05112410343D

 43 44  0     0  0  0  0  0  0999 V2000
   -2.0397    1.1952    2.8008 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    1.9424   -1.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -2.5273   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    3.1485    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -3.2773    1.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -2.5349   -1.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -1.8302    0.3156 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -0.0734    0.2783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.5330    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    1.5457   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395   -0.7827    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    0.8530   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    1.1933    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -1.0310    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    2.9731   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    1.1639    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    0.8430   -1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937    2.1924    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -2.3787    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953    1.4650    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8752    1.1439   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613    1.4549   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -2.6130   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -3.6432   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    2.8584   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -3.8140    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332    3.0932   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    3.5114   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    3.4775    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -1.9774    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    0.6034   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7248    1.7096    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160    1.1361   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139    1.6890   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233   -3.1417    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -4.2659    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -4.2820   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    2.5284   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    2.8576   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    3.8635   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -4.0580    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783   -4.5753   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -3.7759   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 23  2  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21771692

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
13
8
11
18
16
2
3
14
20
5
17
15
12
6
9
10
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.11
10 -0.14
11 0.12
13 0.4
14 0.4
15 0.14
16 0.11
17 -0.15
18 0.63
19 0.63
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.57
24 0.06
25 0.28
26 0.28
3 -0.43
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.55
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
6 12 16 17 20 21 22 rings
6 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CONFORMER_ID>
014C35AC00000001

> <PUBCHEM_MMFF94_ENERGY>
109.6432

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17829642747746324227
104564 63 18051409866602076039
1100329 8 18337386046200937658
11582403 64 16737437267626281749
12236239 1 17773582825002175209
12553582 1 17977658706534627979
12788726 201 17691961983256787840
13009979 54 17773873095702311987
13134695 92 17828480271670647619
13140716 1 18337661010212527456
13911987 19 17974856059864302550
14178342 30 18196919170633653704
14955137 171 17766581061224499203
16752209 62 17976812413594129648
16945 1 18263360283145864528
17980427 26 17024286575563379153
1813 80 17840592487614960622
19591789 44 18265341788294465362
20510252 161 17766559427495588176
20739085 24 17765162674218742538
21756936 100 17630916908551532337
2334 1 18192426587987339040
23419403 2 17680178237900551361
23566358 2 18341618169303159479
25147074 1 18262503914370579330
283562 15 17907295803385658579
3027735 51 18122907795914726771
3178227 256 18193003608375149651
350125 39 17976265960468141577
469060 322 17899708048510648979
59755656 520 17985857975344057369
81228 2 17618227646702754336

> <PUBCHEM_SHAPE_MULTIPOLES>
501.7
7.36
4.99
1.56
0.61
3.56
-0.61
-3.54
1.43
4.68
0.46
-1.33
-0.39
-1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1061.029

> <PUBCHEM_SHAPE_VOLUME>
287.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$