39358672
  -OEChem-05122404443D

 41 43  0     0  0  0  0  0  0999 V2000
   -6.8735   -2.9025    0.3756 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -0.5152    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441   -1.2316   -2.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -0.7217    2.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    4.1439   -0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876   -1.9745    0.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    0.9050   -0.1154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    2.2896   -0.2849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    1.8761   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    0.5710   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    1.0043   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.0352   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    2.0478   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    2.9569   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    0.6327    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063    0.3753   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -0.6252   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517   -0.3679    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -1.3321    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551    0.5267   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441   -0.9967    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059   -2.2077    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6350   -0.3488    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104   -1.7160    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515   -2.3951   -2.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -0.0295    3.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    3.0499   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403    2.7294   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    1.1558    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    0.6597   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -1.7885    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    1.5780   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150   -3.2705    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456    0.0496    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918   -2.0970    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -2.7651   -3.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -2.1509   -3.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -3.1790   -1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -0.4379    4.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -0.2146    3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.0389    3.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  2  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39358672

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.11
10 0.62
11 0.03
12 0.12
13 -0.18
14 0.62
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 0.11
25 0.28
26 0.28
27 0.15
28 0.37
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.36
5 -0.57
6 -0.53
7 -0.18
8 -0.43
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 8 donor
5 7 8 9 10 14 rings
6 11 15 16 17 18 21 rings
6 12 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
025890D000000001

> <PUBCHEM_MMFF94_ENERGY>
101.1085

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 16952227855695647634
10928967 22 18113903788279740323
11069576 57 16950834809345512378
11796584 16 18334574629539111557
12128747 34 16915390887908491985
12342043 65 17845663542732568622
12422481 6 17632583738683681799
12549972 3 17271998766931254120
12553582 1 18334300859643916289
12788726 201 18114467764408507105
13402501 40 18130518448146687094
13533116 47 17987528181273132379
13583140 156 16271925956768533081
13673619 4 17631751386843146230
13782708 43 17988644030693265254
14251740 57 18201728400376355143
14528608 73 10737274784583505347
14848178 96 8862678888452082871
14866123 147 18267591200460262313
14950920 106 15913331282036432303
15183329 4 18113894971212592735
15342816 4 18113899377105480212
15420108 30 17337858770416457872
15484559 13 15091440159610874347
15885798 251 18409166632133455773
16752209 62 18187365363823343336
17138139 8 17603587486307368754
1813 80 17968096460387920669
18222031 100 18410577331511223433
1979834 28 17917436474917723407
20403669 9 18411987957379415807
21065201 7 18196651796340420188
21315763 87 17560798900828764495
21968339 14 14562813291901822158
22950370 63 18335427889259162805
23366157 5 17680991005096671357
23557571 272 18271239409309266032
23559900 14 18413114965150457085
238 59 14273453652699349584
239999 70 18336270158131692444
25222932 49 17899130791573304386
3004659 81 17967248710783686471
314173 41 18263369247038094733
3380486 145 17487585655054963672
463206 1 18041274469601705027
465052 167 18339367460759307303
5104073 3 18267871756498322185
59682541 52 15285346341319381851
613672 6 18340756109738249165
633830 44 13190329159108390885
6823239 73 18342742884336805770
7970288 3 18408040719252508347
86090 222 17559981894411039543
960060 61 16950282935721921263
9658208 31 17767404586928970193

> <PUBCHEM_SHAPE_MULTIPOLES>
501.7
13.79
3.34
2.04
15.86
2.1
-1.11
-13.32
-2.06
1.83
1.24
-5.07
-1.2
1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1078.761

> <PUBCHEM_SHAPE_VOLUME>
284.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$