70528629
  -OEChem-05102418203D

 31 31  0     1  0  0  0  0  0999 V2000
    3.4597   -1.2305   -0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -1.5111    1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    0.4112   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.4350   -0.5592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1783   -0.9469   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    0.8301    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -0.1091    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -1.4194   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    2.4143   -1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868   -1.8861   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -1.4672    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    2.2420    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751    0.3383    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -1.3970    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    2.2965    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    0.9752   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    1.8855    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -0.8515   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -2.4603   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    3.0224   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    3.0988   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    1.8661   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -2.9482   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -2.2092    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    2.8364    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093    0.4508    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    1.2967    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443   -0.3812    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    2.9049    2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    1.7413    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233   -1.2122    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70528629

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
33
24
15
14
4
32
34
31
5
28
21
17
16
13
22
19
23
3
7
12
9
20
30
29
6
25
10
2
35
11
8
27
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.15
11 -0.15
12 -0.29
13 0.14
14 0.66
15 -0.3
17 0.15
2 -0.57
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.14
30 0.15
31 0.5
4 0.28
5 -0.14
6 -0.15
7 -0.14
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 1 2 14 anion
6 3 5 6 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
04342E7500000001

> <PUBCHEM_MMFF94_ENERGY>
34.2095

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18263650580006506762
11132069 177 18341043026238238706
11680986 33 18338237192833762195
12696612 119 18337389451824724875
12716301 132 17754150017263403537
13140716 1 18340780320664270291
13922767 16 18340491058864171041
14178342 30 18121213453070554457
14181834 199 18342169003417238559
15163728 17 13542474162856390547
15375462 189 18114185194135969234
15490181 8 17612035179966321438
16945 1 18200868474898565767
17780758 139 16889720491631119946
20510252 161 17977668610876742998
20511035 2 18268440194686620215
20600515 1 18194701288208048286
20645476 183 16600403213162689285
21061003 4 18268431235310883607
21501502 16 18270122447682910599
2297311 6 18126858097245626502
2334 1 18195817486285039191
23419403 2 16187403298459826775
23552423 10 18118130401086425135
23557571 272 17984437252277109430
2748010 2 18262224548086037925
305870 269 18126285482876836385
43471831 8 17834949051001458114
528862 383 18339352092991457417
69474 34 18270105838806747192
7364860 26 18200598115001603603
81228 2 17689178724057838279

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.62
2.84
1.21
2.66
0.69
0.12
-0.63
-1.52
-1.89
0.09
-0.55
0.55
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.384

> <PUBCHEM_SHAPE_VOLUME>
172

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$