33500
 OpenBabel05082101303D

 40 41  0  0  1  0  0  0  0  0999 V2000
    4.5175    0.1926   -1.3732 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671   -1.3560    0.1445 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    0.7378    0.7312 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -3.4873    0.6296 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4141    3.3172   -1.1229 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6224   -2.4376    0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    2.3239   -0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -0.0548   -0.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -2.4533    0.3534 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2777    2.3033   -0.8713 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5707    0.5252    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    1.9159    2.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.8597    3.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.2726    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -0.3385   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -0.0748   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419   -0.6746   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.2548    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.0846   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7741   -0.9385   -2.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -1.2749    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    1.0644   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -0.1155   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433   -0.1367   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -0.1779    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    2.7051    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    2.2380    2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    0.9342    3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    0.4826    4.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    1.1455    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -0.5615    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    0.5079   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -1.1855   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383    0.1492   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061   -1.5635   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070   -1.1754   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699   -1.7832   -2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878   -0.0609   -3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -2.1834    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    1.9515   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END
>  <PUBCHEM_COMPOUND_CID>
33500

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.34
10 0.91
11 -0.19
12 -0.2
13 -0.2
14 0.46
15 0.37
16 0.1
18 0.13
19 0.13
2 -0.34
21 -0.15
22 -0.15
23 -0.14
24 1.16
25 0.1
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.34
39 0.15
4 -0.52
40 0.15
5 -0.52
6 -0.52
7 -0.52
8 -0.84
9 0.91

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 20 hydrophobe
1 4 acceptor
1 4 anion
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 8 cation
6 16 18 19 21 22 23 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
000082DC00000003

>  <PUBCHEM_MMFF94_ENERGY>
103.7761

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.835

>  <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 16701738233579012028
12236239 1 18131349709455100327
12553582 1 18262533566972652956
12592029 89 17895183385820846643
13140716 1 18190466158871085016
13911987 19 18113907086582274766
13965767 371 16907264328716682721
14142880 1 18271530784317515057
14787075 74 17701805794732586825
15219462 58 16196173917772948882
15309172 13 18263663800242995394
15420108 30 17411074837277027217
16752209 62 18187919535274847516
16945 1 18334020497148033910
200 152 18059849601818914831
229495 10 17907024976002036313
2334 1 17830179356880836478
23352939 185 18342166791546426397
23402539 116 18411971455861714271
23419403 2 17768519848523022179
23493267 7 16443063868074633404
23557571 272 15697733553130631961
23559900 14 18336542828915771068
2748010 2 18047473614958592990
298252 57 17749932441157020971
3286 77 17489579070125835552
57100710 210 16200434662895543989
5845 1 8013139455656121953
6992083 37 18264793071614678424
81228 2 18266751349343161970
9981440 41 17897432909596880824

>  <PUBCHEM_SHAPE_MULTIPOLES>
433.67
6.87
2.83
2.32
4.49
0.19
0.82
-2.61
-2.66
-1.28
0.89
-2.18
1.29
-2.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
915.501

>  <PUBCHEM_SHAPE_VOLUME>
245.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
