51382053
  -OEChem-05112412533D

 31 30  0     1  0  0  0  0  0999 V2000
   -1.0231   -1.1504    1.5477 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5471   -1.9893   -0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    0.3544   -0.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3673    0.8550   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.0554   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    1.2944    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.4394   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    0.3718   -1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -1.0690    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    0.9095    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806    0.5249    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -0.4853   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    1.8566   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    0.9749    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -1.0745   -0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -0.1168   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    1.3486    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    2.3152    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    1.4418   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    1.3834   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    0.0215   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -0.2812   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    0.9508   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -0.0937    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434    1.6112    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -0.4203    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    1.3195    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    0.7546    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -1.5035   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -0.1218   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.5328   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  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
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51382053

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
2 -0.9
3 -0.11
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 1 2 9 anion
3 7 11 12 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0310072500000001

> <PUBCHEM_MMFF94_ENERGY>
25.7145

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.611

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18130514024625153385
12423570 1 15584771815894283373
124424 183 17561087960701337020
12716758 59 18343862212474161306
12932764 1 17385718110839432636
13024252 1 13984660365095661517
14993402 34 17386010585174439469
15775835 57 17385727989079428152
16945 1 18335973203628487005
18186145 218 18130503024818620289
20279233 1 18060703884046897158
20524608 308 18343303673515657791
20645464 45 18201727227628399300
20653085 51 17060339591475819585
21501502 16 18192150618742386220
23235685 24 18335984177317394436
23402539 116 17988639658353085109
3248919 1 18341037606200449380
366044 4 18340209596561209721
369184 2 17346316024593282884
528862 383 17168698605576375427
6333449 129 18343582953837731775
69090 78 18201997716353053887

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.83
1.4
1.33
4.04
0.34
-0.05
-1
0
-0.62
-0.22
-0.23
0.19
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.675

> <PUBCHEM_SHAPE_VOLUME>
147.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$