54680435
  -OEChem-05072414393D

 40 41  0     0  0  0  0  0  0999 V2000
   -0.0278    1.0926   -0.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -2.6289   -1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -3.1280    0.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    1.2694    0.6020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -1.0089    0.3592 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355   -1.3754    0.6218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -0.6723   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    0.8522   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -1.3909    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -1.0851   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    0.7719   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -0.0423    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791    0.2014   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -1.6662   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -1.9536    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782    1.2315    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    2.6128    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    2.1024   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    0.4485    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310    2.5975   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    1.7715    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848   -1.0748   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -0.9112   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    1.2946   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.2146   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273   -1.1816    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -2.4729    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -0.2227    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -1.9447    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4359    1.5273    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3561    1.9015   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3386    0.2191    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311    3.3597    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203    2.9174    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    2.6311    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    2.7775   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -0.1898    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    3.6298   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152    2.1583    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    0.6162   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 40  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680435

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
21
38
45
3
34
10
43
28
16
35
33
4
15
41
12
6
39
27
44
25
23
14
42
18
7
24
8
9
36
37
19
22
17
5
31
13
1
40
30
32
29
26
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.53
10 0.03
11 0.03
12 0.12
13 0.05
14 0.62
15 0.62
16 0.27
17 0.27
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
28 0.37
29 0.37
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.81
40 0.45
5 -0.73
6 -0.55
8 0.27
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
6 11 12 18 19 20 21 rings
6 6 10 11 12 13 15 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>
36

> <PUBCHEM_CONFORMER_ID>
03425B7300000002

> <PUBCHEM_MMFF94_ENERGY>
49.9935

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17967524666985897858
10411042 1 17688587161107235466
10465860 228 18408322181333111374
12107183 9 18265890250843578594
12390115 104 18264783232050857780
12596602 18 17821728373108045233
12633257 1 17967803934053948098
12644460 14 18040707040049673410
12788726 201 17614297979307835839
13140716 1 18334008428226784418
14466204 15 18410565223872504480
14739800 52 17987496234926707312
14790565 3 18116157851762989740
15188451 53 15575289800095485297
15196674 1 18409447015813628103
15475509 35 16299226800442520331
15475509 8 18269283379030794606
1601671 61 18333449846423901852
16760501 71 18408893936534057169
17810953 82 18339084778881124353
19784866 170 18113617897880898292
19784866 9 18409728465094433776
20157964 124 18336262345897157493
20739085 24 17967535679419383436
21304253 335 18335704974615858052
21421861 104 17968364646872701322
23559900 14 17845940619604940678
245318 6 18042703847550137045
335352 9 18408882945765383854
350125 39 18334855009726520500
474 4 18335420162380746019
5104073 3 18260542363867116874
543358 83 18410009918955010298
6034566 193 17680167444816931276
6328613 192 18263086681852536236
633830 44 18412262865430096558
636775 72 17692811906474247912
6786 2 12545259005501382958
79837 15 18115590507388040322
8272917 22 18410293584207046198

> <PUBCHEM_SHAPE_MULTIPOLES>
399.62
11.05
3.19
0.92
8.52
0.49
-0.04
-8.48
1.95
-0.4
0.28
0.34
-0.02
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.711

> <PUBCHEM_SHAPE_VOLUME>
225.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$