54165804
  -OEChem-04252409463D

 32 32  0     0  0  0  0  0  0999 V2000
   -1.1289    1.0801   -0.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.3356    0.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659   -1.7432    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    1.8663    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    2.0428    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    0.5114    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.6633   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866   -1.7328    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -0.3842   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -0.6264   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487    1.5284    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -0.1856   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -1.0507   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    1.1038    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -2.7809    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -0.6278    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    2.6342    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193    2.0116   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544    3.0469   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.9409    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    0.2693    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262   -1.6897    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6530   -2.0218    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169   -0.1486   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -1.3044   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    2.5490    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -2.0593   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194    1.8115    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -2.8694   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -3.7594    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -2.5330    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640    0.0275    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  3  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54165804

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
29
28
27
2
30
3
22
5
19
13
25
21
9
18
4
23
8
10
16
12
17
20
7
6
14
15
11
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 -0.15
16 0.63
2 -0.65
21 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.5
4 0.14
5 0.28
6 -0.29
7 0.08
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 16 anion
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
033A812C00000001

> <PUBCHEM_MMFF94_ENERGY>
37.1968

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18273209777006087049
11046707 91 18260548918219240373
12500047 106 18190457156672906373
12633257 1 18201734946191078305
12670543 26 8574436465317928752
13675066 3 17917141711385811300
13740256 8 18410858724931067270
13911882 115 18059866060176025054
14123255 352 10807941444572041419
14178342 30 18198639747913101145
14252887 29 17489594420191349732
14341114 176 18341900666513604897
14790565 3 17257092000203633884
15099037 37 18412544293241229317
15352361 1 18337955709610125235
17834072 33 18187370956266427676
17959699 21 9583519828239529226
19050596 39 18343308058957017185
200 152 17988911255137117309
20261772 1 17917147298895638247
20281475 54 18334582325666754004
20621476 91 18190159330464971882
20681677 274 18341610460121777553
21673915 165 18409166610305399498
221490 88 18337676411543374273
23402539 116 18040712545818048829
23402655 69 10665219363313686967
23559900 14 18410284844133507609
24859131 72 18341897407155647135
26918003 58 18342737399653285681
32948 21 9583522036132307480
5104073 3 18272083851735467240
59345606 119 18407761451998984467
602551 16 18408886230735045546

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
10.28
2.43
0.83
0.41
0.61
0.04
5.24
-2.63
-2.44
-0.11
0.11
0.01
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.767

> <PUBCHEM_SHAPE_VOLUME>
182.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$