54705756
  -OEChem-05102413283D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.5802    2.4119    0.9926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861   -2.1430    0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229   -1.5961   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    0.1289    0.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.6000   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737    0.7313    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    0.3725    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    1.0711    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -1.3003    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    0.3308    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863   -0.9277   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    1.6889    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -2.9768   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780    0.0395   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    1.3463   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -0.5887    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    1.2117   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6816   -0.6273   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    1.1732   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    0.2537   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -0.3684    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    1.3318    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292   -1.9401   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    2.7243    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -3.0162   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   -3.3553    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -3.6307   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406   -0.2330   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    2.1027   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.2814    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    1.9432   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    2.5759    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930   -1.3431   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    1.8607   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    0.2242   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 32  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  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
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54705756

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
5
2
8
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 -0.14
11 -0.15
12 -0.15
13 0.3
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.45
33 0.15
34 0.15
35 0.15
4 -0.12
5 0.12
6 0.03
7 0.28
8 0.05
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
6 10 16 17 18 19 20 rings
6 3 4 5 6 8 9 rings
6 5 6 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342BE5C00000001

> <PUBCHEM_MMFF94_ENERGY>
58.7367

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335695035935116141
10730089 88 17988374705714220086
11458722 379 18341891874873642907
11796584 16 14476955684410798653
12236239 1 18040146314999912216
12363563 72 16630536132765747408
12596602 18 11527941262153646964
12892183 10 9871478599238937740
13544653 18 13614524047612520548
13583140 156 16805328790267252457
14115302 16 18411416219985943784
14341114 328 10159691400595243470
14790565 3 18127700318620184929
15475509 35 12894203280362995261
16752209 62 18342170038240677601
16945 1 18268409400082279355
17870717 6 17988655081121378244
1813 80 13326580678566582216
18186145 218 18409161129942849924
19784866 170 10953456306270012360
19862831 5 18410575084826778120
19868273 293 18408606989209621106
20600515 1 18126820854813972624
20645476 183 18187080667726792115
20645477 70 16486971834432875636
20871999 31 18339927120371835500
21637258 2 15195269942314484933
22079108 93 16081095900084254337
22182313 1 17983288515269173755
22854114 59 13551189983050397164
23366157 5 17828199900891409635
23379529 103 17271146950552667703
23402539 116 18271520914556424180
23402655 69 18113624508284109276
23493267 7 18040152920422438379
23526113 38 17488733622476536179
23557571 272 18129091411128978248
23559900 14 18273212028486926016
24859131 72 9655310223587487009
26918003 58 13110959825198176645
2748010 2 17691104355982199523
3004659 81 18337671911230232670
3759504 43 17822013124881240267
463206 1 17489869319547400158
474 4 17676206853366603042
4990 188 17704065192506831653
6442390 28 13406804324094784600
9709674 26 17986380307633166745
9981440 41 17394453941450421400

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
9.11
2.24
1.26
2.71
0.98
0.08
-1.52
4.32
-1.4
-0.05
0.89
-0.24
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
866.829

> <PUBCHEM_SHAPE_VOLUME>
211.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$