6042891
  -OEChem-05102419373D

 39 40  0     1  0  0  0  0  0999 V2000
   -4.6980    0.0188   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.3283   -1.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -0.2601   -0.6117 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4791   -1.4524    0.2224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0409    0.6331    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    0.0120    0.9869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0983    0.7058   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -2.1687    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -1.1977    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    2.1037   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276    1.9307   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -2.4340   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -0.3746    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    3.1314    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    0.0754    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826    1.1049    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622   -0.4999   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -0.6213   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -1.0847    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    0.7320    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    0.4775   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.6509   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803   -2.9777    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544   -2.6386    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -1.7409    2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -0.8374    2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366    2.4273   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    2.8297   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -3.2752   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -2.8383   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -1.9491   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -1.1156   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    3.7233    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    2.8771    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734    3.7599   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    0.6864    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    1.9741    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    1.4762    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539   -0.3487   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 39  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  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 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6042891

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
22
20
25
36
23
2
32
21
30
12
24
31
34
5
33
28
29
18
10
15
6
27
19
16
35
4
13
9
39
11
38
40
3
7
8
14
37
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.14
11 -0.28
13 -0.29
14 0.14
15 -0.12
16 0.14
17 0.71
2 -0.57
3 0.14
32 0.15
39 0.5
5 -0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 17 anion
5 3 5 7 10 11 rings
6 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005C350B00000001

> <PUBCHEM_MMFF94_ENERGY>
28.2556

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.584

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17915439628478589000
116883 192 17982456992484115276
12400797 292 18128533954174977461
12553582 1 18119251662123146266
12730499 353 18115595984061464883
13009979 54 17845384253609348955
13294875 104 17531511166311893146
13464514 151 18334304201070670996
14181834 199 18186796994085223142
14250199 8 18335704957361979541
14617773 55 18124899870967203064
15210252 30 16805321054973676573
15852999 172 17971470951693862624
16945 1 18269000954037792064
18186145 218 17749120966899284490
18219364 16 17822588208080089625
20645476 183 18129657629637284751
20645477 70 18408318887314923567
21041028 32 18120396283897764993
21524375 3 17899127493096001400
21634736 98 18192446177322808524
21639500 275 18261392294860834553
22112679 90 18129109926263772128
2255824 54 18410011065262846462
232386 152 17131822153859579031
23402539 116 18119247260361955346
23419403 2 17683758278363411352
23557571 272 18128520588242001520
23559900 14 15912778176448363564
23598291 2 18271817761305249369
238 59 18262799712741552975
25 1 18189066433039585568
2748010 2 17898878952181802218
3060560 45 18336539542268725148
3082319 5 18273220811082837045
474 4 18190462851345905549
6992083 37 17914349978269258273
7364860 26 18341604953683280776
7471813 234 18266445543012306710
74978 22 18411416220181259051
7832392 63 18267870484417946641
81228 2 16962078217133540466
9981440 41 17692804204790005120

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
6.28
2.79
1.34
6.38
1.11
-0.1
-1.48
2.64
-2.57
-0.19
0.41
-0.32
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.881

> <PUBCHEM_SHAPE_VOLUME>
194.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$