54707811
  -OEChem-05072407213D

 38 40  0     0  0  0  0  0  0999 V2000
   -0.8153    2.3335    1.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -2.1101    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -1.5689   -0.2093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    0.1052    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    0.3397    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -0.5999   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    0.6923    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    1.0248    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -1.2863    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    0.4564    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -0.4291    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -0.9183   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    1.6166    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -2.9092   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    1.4690   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867    0.0178   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    1.2831   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -0.3022   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -1.5212    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    1.5962   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781    0.7105   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -0.4531    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    1.2485    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689   -1.9003   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    2.6195    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -2.8403   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -3.3836   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952   -3.5438   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    2.1778   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530   -0.2471   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823    2.0143   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -0.9841   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -2.0258    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -2.2935    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -1.1221    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    2.3862   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    0.8097   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    2.5057    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54707811

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 -0.14
11 -0.14
12 -0.15
13 -0.15
14 0.3
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.14
2 -0.57
20 -0.15
21 -0.15
24 0.15
25 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
38 0.45
4 -0.12
5 0.28
6 0.12
7 0.03
8 0.05
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
6 10 11 15 18 20 21 rings
6 3 4 6 7 8 9 rings
6 6 7 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0342C66300000003

> <PUBCHEM_MMFF94_ENERGY>
65.2581

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411409592761956283
10759866 29 18260831505365965218
11595378 159 9223236247274396526
11640471 11 18041855007445579444
11796584 16 14045738214865867149
12035759 4 18410017602393098424
12236239 1 18260824887079454842
12363563 72 16343432764480054856
12592029 89 18260834739507806059
12788726 201 18202011988377067056
13583140 156 17313395529839999979
14115302 16 18413103965918228464
14386348 63 16630528440436888596
14790565 3 18057333786450866249
15342168 16 16588598611619082934
15420108 30 16970829187788655336
15475509 35 12390645633728353485
16752209 62 18201439146923415746
16945 1 18131638880322115570
17349148 13 18202561752632624638
1813 80 17389922493101876666
18186145 218 18334007315440027076
19862831 5 18412830195981172812
19868273 293 18410859892713837346
20600515 1 17987496225941419537
20645476 183 18261113006043901291
20715895 44 17902499399238528325
20871999 31 18341618177929724653
21033648 29 14779263103273968645
22079108 93 16443354199527135745
22182313 1 17913202354185594003
22854114 59 14057000520415324517
23366157 5 17975415707562853083
23402539 116 18201995499844298804
23402655 69 18187370960677355164
23557571 272 17916296315803386578
23559900 14 18131632314156143256
26918003 58 12679460880692352261
2748010 2 17621297466604586827
3004659 81 18338233770061370822
3082319 5 18335707178028759620
463206 1 17275105015986536790
474 4 17894349973218126594
4990 188 17418087715785927981
6034566 193 16591431039714517756
633830 44 17022899034348253201
6442390 28 14346086338447232728
9709674 26 17844518018967026401

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
9.33
2.3
1.34
0.31
0.86
-0.07
-1.62
-3.43
0.67
-0.12
-1.08
-0.23
-1.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.593

> <PUBCHEM_SHAPE_VOLUME>
223.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$