69793692
  -OEChem-04262404183D

 27 27  0     1  0  0  0  0  0999 V2000
    2.6264   -1.9723    0.8369 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.5883   -0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349   -0.4892   -1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    0.0107   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078   -0.0989    0.3873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3214   -0.3058    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134   -0.1254    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    0.7381    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603    0.2833   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    1.1125    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -1.1970   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    1.2788   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -1.0306   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    0.2073   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -0.6441   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    1.0303   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    0.3466    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -1.3308    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.3550    2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    0.7467    1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    1.7797    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    1.9554    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -2.1656   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300    2.2428    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -1.8648   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882    0.3368   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320    1.8052   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  2  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  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69793692

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
27
21
15
26
13
14
30
29
24
1
25
28
6
2
23
18
16
22
19
12
20
4
7
8
17
3
11
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.65
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.5
3 -0.57
5 0.29
6 0.14
7 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
3 1 5 8 hydrophobe
3 2 3 9 anion
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0428F79C00000005

> <PUBCHEM_MMFF94_ENERGY>
33.8077

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408039623914184349
10751810 167 18202286892095369295
11543360 7 18272093845744647180
12616999 72 18040437702381716930
12707595 3 16988840583635832138
12932764 1 18272653450039857939
13296908 3 16343699932857067819
13705890 14 17132121229933723222
14123260 362 17603597330393171837
14144814 61 18040434395267169161
15239191 94 14189581835773867477
15669948 3 18272080630552497919
17041 50 17846502517254275632
18186145 218 17989204837241084785
19862831 5 18202006516392981082
1986462 14 17988926665263061981
20279233 1 16988555810140120650
20361792 2 13901906708920657649
20645476 183 18408604794439654735
20645477 70 16056880225660189460
20671657 53 16630535015889387584
21486144 27 16732707138000488035
22169311 21 15625928846645682199
22485316 2 13901900116346272427
2255824 54 17968653809646277546
22854114 59 14779267501520679497
231179 274 15791454842166595526
23402655 69 18334579005673020812
23557571 272 18060408114781164169
23559900 14 17632855304780326264
23598291 2 18192716648150188706
3082319 5 18408323272070201259
31174 14 12319443381937059778
3248919 1 17894344484191880867
474 4 17604436339422668036
57096353 35 18337381725642913239
57812782 119 17418370285720719393
633830 44 17095803205474658579
8030462 33 18410012130420153802
93112 12 18342178868677568189

> <PUBCHEM_SHAPE_MULTIPOLES>
282.32
8.46
1.56
1.24
2.68
0.32
-0.01
-0.81
-2.2
-0.57
0.11
-1.13
-0.06
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.564

> <PUBCHEM_SHAPE_VOLUME>
171.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$