54509643
  -OEChem-05062404573D

 31 31  0     1  0  0  0  0  0999 V2000
   -0.4222   -2.4921    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -2.3464    1.0750 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7394   -2.3404   -1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    3.7377   -0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4500    3.0935   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -0.5396    2.5101 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -1.9056   -0.0183 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2223    2.8343   -0.0046 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4527   -0.4874    0.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9637   -0.1682    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788    0.0478   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0899    0.0419    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -1.1897    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    1.1651    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -0.5051   -2.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -0.8780   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057    1.4768    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555    0.4553   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -1.5697    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -0.2280   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    1.1433   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -0.2093    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    1.1337    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    1.9525    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -0.1600   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.1704   -3.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114   -1.5997   -2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.6763   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -1.5538    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -0.2248    3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -2.5963    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 31  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
M  CHG  4   2  -1   4  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
54509643

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.14
12 0.27
13 0.08
14 -0.15
16 0.13
17 0.13
18 -0.15
2 -0.52
24 0.15
28 0.15
29 0.36
3 -0.52
30 0.36
31 0.45
4 -0.52
5 -0.52
6 -0.99
7 0.91
8 0.91
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 cation
1 6 donor
6 10 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
033FC04B00000004

> <PUBCHEM_MMFF94_ENERGY>
53.6134

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.983

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 16382478746223523293
12553582 1 18267590108873969662
12759256 9 18411978074522341934
13140716 1 18122628528915080080
13898156 1 17418099853468904077
14181834 199 18263342820019887798
14614273 12 17686332475195930719
14817 1 15820217254484306493
15309172 13 17759813928149341337
15906896 17 17328867595346607197
16945 1 18338799021536812684
17357990 137 17344380837242524873
1813 80 17986131624774212878
18219364 16 18046628086079895593
20361792 2 18269834224806227895
20671657 53 18125973037175953807
21041028 32 18193855755139612265
21061003 4 18190481388672389307
21160774 45 16825016954616857135
21524375 3 17760364796359511928
21639500 275 18266726056011392757
22112679 90 17489872656783843905
2334 1 18338517430807092048
23402539 116 18197763411365715798
23419403 2 18040723571262575361
23526113 38 18040984125295474859
23598291 2 17988650674832968551
2748010 2 18266733585115507564
31174 14 18190761871595959827
3286 77 18188224143156664403
4175511 71 18197237874354834563
68419 9 17274830207025220171
6992083 37 17630892607900396807
7364860 26 18340773753163103404
77492 1 17703792544078181007
81228 2 17760362189324971360

> <PUBCHEM_SHAPE_MULTIPOLES>
326.14
4.62
3.39
1.59
1.4
2.26
-0.02
-1.12
0.28
-4.02
0.08
2.05
-0.53
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.797

> <PUBCHEM_SHAPE_VOLUME>
186.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$