70580153
  -OEChem-04242415003D

 28 29  0     1  0  0  0  0  0999 V2000
   -0.3666    2.1839   -0.5105 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -1.9350    0.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -0.3283    0.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -2.2850   -0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -0.9718    0.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722   -0.3950   -0.9807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.6821   -1.3798 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1129    1.3176    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    0.0390   -0.6143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1037   -0.0781   -0.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9896   -1.0347   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    0.5839    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    2.2256    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    1.0899    1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.0941   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    0.7758   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556    0.2764   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -0.5652   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    1.4668    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.8785    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    3.1745    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    2.4590   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351    1.7470    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034    2.0325    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.6640    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    0.4075    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354    0.1283    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -3.0413   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70580153

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
2
4
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.05
11 0.58
12 0.28
15 0.66
2 -0.57
27 0.4
28 0.5
3 -0.68
4 -0.65
5 -0.57
6 -0.59
7 0.44
8 0.23
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 15 anion
3 8 13 14 hydrophobe
4 6 7 10 11 rings
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0434F7B900000001

> <PUBCHEM_MMFF94_ENERGY>
49.0493

> <PUBCHEM_FEATURE_SELFOVERLAP>
49.714

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18200044932004546681
12251169 10 18343866602162943679
12382932 28 18190455150374247553
12423570 1 14541772925100986860
12524768 44 18334847359534957901
12716301 132 17753023034940341313
13380535 21 18263933309250837204
15775835 57 17631460119140904009
16945 1 18341045220691889414
17844478 74 18187646864590891773
20379382 53 18412262848007607900
20511035 2 18199467838517818302
21061003 4 18269824333833888738
21501502 16 18268424809839543615
2334 1 18122054566517682150
23526113 38 17901644004407514775
241688 4 17621037564895058994
2748010 2 18265607878445140398
276578 36 18199760304458634377
5084963 1 18199163188098168445
528886 8 18266456697121878908
568465 68 18336839601674778123

> <PUBCHEM_SHAPE_MULTIPOLES>
284.08
4.02
2.3
1.2
2.06
0.03
-0.19
-0.3
-1.2
-1.28
0.03
0.19
0.22
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.133

> <PUBCHEM_SHAPE_VOLUME>
166.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$