129051172
  -OEChem-04242409053D

 30 31  0     0  0  0  0  0  0999 V2000
    5.5723   -0.9331   -0.0532 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    2.7415    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    0.5018    0.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    0.1601    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -0.5005    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -1.0624    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    1.0565   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212   -1.3409   -1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -0.6623    1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    1.8795    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152   -1.3884    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    0.7306   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -2.3430   -1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -1.6643    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -0.4918   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015   -2.5047   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845    2.2770   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    3.5444   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -1.7757    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    2.0009   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -1.2241   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -0.0200    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -2.3432    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    1.4367   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -2.9962   -2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -1.7912    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552   -3.2848   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743    1.5458   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4393    3.8283   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    4.3228    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  2  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051172

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
22
18
5
21
6
10
17
9
15
12
20
2
23
25
16
4
14
19
24
8
7
11
13
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.11
10 0.62
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.11
16 -0.15
17 -0.14
18 -0.3
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.29
30 0.15
4 0.12
5 0.12
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 18 hydrophobe
1 2 acceptor
6 4 6 7 11 12 15 rings
6 5 8 9 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
07B12A2400000001

> <PUBCHEM_MMFF94_ENERGY>
84.4114

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18187641346159322770
104564 63 18409729551726479687
10616163 171 18410575037788223518
11578080 2 17774143730155753025
12500047 106 18267576902091880664
12553582 1 18267582583890735470
12643181 29 17908431247823696134
12714826 92 18272376368872596120
12788726 201 18335690608061029187
13140716 1 18412545397101117792
13538477 17 18263358093118881256
13583140 156 17488442136849215610
13911987 19 17321841097849949292
14178342 30 18190442901697063042
15042514 8 18338521832953404673
15375462 189 18267311013076714218
15490181 8 17621325632483311633
15906896 17 18264766571866876365
16752209 62 18339911628546313039
16945 1 18120369010701953848
1813 80 18198641005863746063
200 152 18187643643581950898
20361792 2 18198054979219854655
20602899 9 16199284522219617853
20645476 183 18119805815972761829
20671657 53 18125158492380752983
21296965 67 18339359789736433967
21339142 126 18412265047104703247
21426921 1 18410575059304796804
21524375 3 17974847268398368021
22112679 90 18128833012732019095
22182313 1 17985282784643976958
2255824 54 17546731916260124837
23402539 116 18335137605452402970
23557571 272 18201439143171780148
23558518 356 18113627806613562896
23559900 14 18128810838733826234
23598288 3 18411980234996452198
23598291 2 17769104775966365743
23728640 28 18122892145169984043
2748010 2 18270945938525911848
3091708 16 9061223221980903001
312423 11 18187941602964526932
352729 6 18125440804464278737
465052 167 18053394472469839951
474229 33 18193558870601296433
5104073 3 18337947897396566786
559249 180 18118679912345912778
58779409 54 18338789035685238597
6138700 20 16611103041723145310
633830 44 17169287966127873878
6992083 37 18057904613242010459
7164475 11 18408606985099458868
7832392 63 18190178988799570132
81228 2 18334842940430815849
9709674 26 18198904708603259502

> <PUBCHEM_SHAPE_MULTIPOLES>
365.52
7.77
3.42
0.98
10.54
2.43
-0.04
-3.56
-0.08
-4.57
-0.35
-0.49
-0.33
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.225

> <PUBCHEM_SHAPE_VOLUME>
211.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
