54750678
  -OEChem-04252404283D

 37 38  0     0  0  0  0  0  0999 V2000
    0.6136   -1.9653   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321    2.5011    0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    1.5884    0.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -0.7259   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164    0.2450   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    1.9927    0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -0.1917   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    0.2064    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.3411   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   -0.7591    1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705    0.3377   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -0.6794    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3496   -0.8671   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669   -0.7654   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459    1.6344    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675   -0.2693   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    1.1685    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.1586   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -2.6335   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -1.2854   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    0.1893    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    1.2290    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    1.3510   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -0.2804   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461   -0.5519    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628   -1.7882    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544    0.3757   -2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569    1.2641   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0957    0.2784    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878   -1.4562    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -1.7912   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324   -0.9872   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    2.9896    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -2.9207   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -3.1384   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -3.0360    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526    0.1949   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54750678

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
14 0.62
15 0.69
16 0.03
17 0.62
18 -0.06
19 0.14
2 -0.57
3 -0.57
33 0.37
37 0.45
4 -0.53
5 -0.42
6 -0.49
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 donor
6 5 6 14 15 16 17 rings
7 7 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
19

> <PUBCHEM_CONFORMER_ID>
03436DD600000001

> <PUBCHEM_MMFF94_ENERGY>
53.2401

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411698824644515822
11471102 20 18410572924532022828
11615757 297 18272651259738450847
11796584 16 16805597028292303538
12236239 1 17560804359641877291
12553582 1 18342179925624989254
12596599 1 17918003792900214879
13140716 1 18052253187963016040
13296908 3 18333731312425477859
13862211 1 18411978027926983422
14251717 144 18413105082462227151
14386348 63 18040437711245769771
15219456 202 18187080676479906133
15375462 189 17989488528109800657
15848702 151 18131078086606144775
16945 1 18412262869888690952
17357779 13 18334570209637949629
1813 80 18059309672826818772
200 152 18273208699586311615
20279233 1 17967531293830168235
20645477 70 18410003334353654702
21267235 1 18341338829030722070
22112679 90 17203890777584422241
221490 88 18337390431441213422
23402539 116 18342736273828457134
23526113 38 18187631514620498897
23557571 272 17385439912674738981
23559900 14 17240760649453901898
2748010 2 18338790097122532772
474 4 17414701374359716456
5104073 3 18339357474591092576
602551 16 14836117805721214437
77492 1 17561367313790110565

> <PUBCHEM_SHAPE_MULTIPOLES>
357.57
8.43
2.17
1.11
1.5
0.17
-0.04
-2.79
0.05
-2.06
-0.02
1.56
-0.07
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.987

> <PUBCHEM_SHAPE_VOLUME>
198

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$