53377413
  -OEChem-05052412583D

 38 41  0     0  0  0  0  0  0999 V2000
   -3.9436   -1.6320   -0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    2.6640   -1.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -0.6929   -0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446    0.1408    0.7300 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    1.4155   -1.1640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -3.0092   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -4.2418   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642   -3.6334   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -1.7023   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    0.6293    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    1.5242    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    1.0502    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    1.1105    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    2.8401    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    2.3661    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596    1.8184   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -0.2501    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.3829   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    3.2610    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -0.0076   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -1.2934    1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458   -1.0487    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -1.6917    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -3.1403   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -4.1520    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -5.1756   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -4.1563   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -3.1469    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -0.9458   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935    0.4233    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    3.5478    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853    2.6953    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    4.2851    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    1.8618   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    0.4870   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -1.8027    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788   -1.3598    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318   -2.5031    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377413

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
7
15
14
3
16
13
11
10
8
9
5
2
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 0.12
11 0.09
12 -0.15
13 0.36
14 -0.15
15 -0.15
16 0.63
17 0.18
18 0.12
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.1
25 0.1
26 0.1
27 0.1
28 0.1
29 0.37
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.63
5 -0.55
6 -0.1
7 -0.2
8 -0.2
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
6 10 11 12 14 15 19 rings
6 17 18 20 21 22 23 rings
6 4 5 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
18

> <PUBCHEM_CONFORMER_ID>
032E798500000001

> <PUBCHEM_MMFF94_ENERGY>
72.9924

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412546517929300198
1100329 8 18339922718795404075
11578080 2 18117532163371496628
12236239 1 18189343376567862545
12553582 1 18196934589898594347
12788726 201 18341342187863718607
12839892 36 18267881484383054057
13140716 1 18196090160631433619
13583140 156 17059757941767262258
13631057 29 18195529422833563492
138480 1 16611391109743212779
14081887 123 18198604709395554816
15042514 8 18412550920576298595
15099037 8 18337111279794000452
16120349 306 18193544571900632530
16752209 62 18341319042548769579
19141452 34 18338235943156294184
19591789 44 17691409607397070974
20291156 8 18265329688934145398
20602899 9 18048569578838394589
20775438 99 16616684717624667607
21133410 38 14953810995397523138
21452121 199 18052245486569422928
21634736 98 18189898802117901942
23184049 29 18197494236789679625
23557571 272 18131355245457078112
23559900 14 17845098368439716484
23598288 3 18264508311204276971
23598291 2 18260554419898312412
23728640 28 18412266099529946691
4017518 198 17983853376652581174
463206 1 17617095154216797578
469060 322 13840847598351969243
532947 4 17548416999444658759
5385378 56 17550397237367710201
58807428 26 18054803784208830113
602551 16 18271520906261726410
6992083 37 18262242101327414389
7064713 232 18197487425193081794
90525 40 18337114445364219681
9795274 37 17757828205606885683

> <PUBCHEM_SHAPE_MULTIPOLES>
446.65
8.01
4.76
1.14
7
3.81
0.12
1.49
-1.1
-5.8
0.3
0.57
-0.39
-2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
984.19

> <PUBCHEM_SHAPE_VOLUME>
238.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$