43833349
  -OEChem-04262411203D

 31 32  0     1  0  0  0  0  0999 V2000
   -2.4724    0.1669   -0.0969 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -2.2507    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573    0.5812    1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -1.2700   -0.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    1.0924   -1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    0.1230    0.0836 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5866    0.7512    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877   -0.1146   -0.4968 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2004    0.3287   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    0.1887   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -1.5729   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -1.3640    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    0.5604    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    0.5082    1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955    2.2713    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    0.0695   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    1.3217   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -0.4262   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -0.6071   -2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    1.1191   -2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -1.9214    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -2.2686   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    1.6438    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919    0.0691    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    1.1371    2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    0.7594    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -0.5209    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    2.8240    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925    2.5928   -0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306    2.6030    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368    1.5476    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 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>
43833349

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 1.38
11 0.06
12 0.45
13 0.11
2 -0.57
3 -0.68
31 0.5
4 -0.65
5 -0.65
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 7 14 15 hydrophobe
4 1 3 4 5 anion
7 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
029CD80500000001

> <PUBCHEM_MMFF94_ENERGY>
53.3204

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 17752749488604920314
12326174 3 17846496998294841470
12423570 1 10953737858919936134
12725867 57 18269269071893221212
12932764 1 18410296895758420981
13839132 238 18197220466942126036
13898156 1 17171518011146169390
14817 1 13062332476504093024
15775835 57 18410304600797861679
16945 1 17489012787072103154
18186145 218 18201723929573687125
21524375 3 17770768323910954192
21730867 7 18408322177059048347
21947302 44 18059856228610437569
22344851 12 12901558952743555608
230 275 18272926141708253785
23419403 2 16240905255031157802
2748010 2 18268997663955797050
5084963 1 18202283627762137784
528886 8 17822308863269936070
5337951 7 18202010936188609250
68250623 7 17630588219278514950
74978 22 18272371941009331157
81228 2 17757844702797815859

> <PUBCHEM_SHAPE_MULTIPOLES>
289.07
4.07
1.79
1.51
3.65
0.19
-0.19
-0.62
0.22
-0.57
0.33
-0.48
-0.25
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.655

> <PUBCHEM_SHAPE_VOLUME>
169.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$