71150908
  -OEChem-05052421513D

 34 34  0     0  0  0  0  0  0999 V2000
    4.2934    0.0213   -1.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693    0.0388    1.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -1.3215    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633    0.0553   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819    0.0511    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    1.2355   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -2.1049    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -2.1804   -1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054    0.0601    1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    0.0374   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429    1.3420   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    2.5997   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    0.0557    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205    0.0331   -1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    0.0423    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    0.0345    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224   -1.1957    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -2.4382    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178   -3.0028    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -1.5061    2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -2.4969   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -1.6286   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -3.0857   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.0767    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    0.0333   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213    0.5353   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    2.2688   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295    1.3518    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    2.5741    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    3.1792    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307    3.1437   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168    0.0638    2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.0227   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    0.0160   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71150908

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.15
11 0.14
12 0.14
13 -0.15
14 -0.15
15 0.09
16 0.63
2 -0.57
24 0.15
25 0.15
3 0.14
32 0.15
33 0.15
34 0.5
4 -0.17
5 0.03
6 -0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 1 2 16 anion
3 3 7 8 hydrophobe
3 6 11 12 hydrophobe
6 5 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
043DAD3C00000001

> <PUBCHEM_MMFF94_ENERGY>
47.8662

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18271812349672875558
11543360 7 18339653346957315068
12138202 97 18272645706445756319
12236239 1 17603304847768663649
124424 183 17775282729612120458
12500047 106 18342732992489143959
13296908 3 17703793630599450810
13538477 17 18040155119577471161
13581323 91 18334860498077318921
13583140 156 17988627606848679282
13760787 19 18411419497278268150
13760787 5 15936410044309767934
14289901 80 18341607178998495186
15279307 12 17894345545143950083
15309172 13 16008750190780923472
15375358 24 17632857503566243860
15653759 3 18201999953825280290
15669948 3 18408879629364711843
16945 1 18271226245540277025
18175812 5 17917425453794024356
18186145 218 17274832367567875982
18534176 82 18201719539858647813
19026448 4 18201721764957467336
19026448 5 18187081767628355156
19422 9 17894351094568561642
200 152 16370728166757174347
20279233 1 17632579344446762678
20281475 54 17603581937605033202
20524608 308 18272366464931407583
20645476 183 17894631431573896913
20645477 56 18341614784916435009
20645477 70 16343423900047143812
21061003 4 17060348460435372123
21339142 149 18334293184278902155
21524375 3 18193834834907749217
22094290 60 18412548738321280094
23402539 116 18341321220171171973
23419403 2 14618225452353045999
23493267 7 18060141985927966298
23526113 38 17489027033215068447
23557571 272 18271817842530001764
23559900 14 18131070399294945926
23598288 3 18190759694095104383
25 1 17201923622502013721
2748010 2 16701157828931331760
4175511 318 18272931600664492917
633830 44 17313395504518783614
69090 78 18339359665435538133
77492 1 17676204675754743944
81228 2 18339918320743384441

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.19
1.97
1.31
6.03
0.01
0
-0.76
0.07
-3.12
0.02
0.46
0.42
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
652.626

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$