54699214
  -OEChem-04182403153D

 39 41  0     0  0  0  0  0  0999 V2000
    1.3045    1.3441    1.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    1.5414   -0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -1.2580    1.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910    3.0546   -0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -0.0874    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520   -0.9165   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -0.4841    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -2.2621   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -1.9856   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092    1.4052   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    1.7420   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    1.3473    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327    0.9485    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -0.2801    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    1.9356   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409   -0.6915    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    0.2463   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -1.9705    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703   -0.0416   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862   -2.2759    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842   -1.3116   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -0.4333    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653   -1.0365   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -0.4639   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    0.0250   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939   -0.2429    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -2.7136   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -2.9629   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042   -2.5403    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012   -2.3033   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.9390    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    1.7669   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    2.8265   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    1.2729   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -2.7503    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834    0.7118   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.9113    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824   -3.2716    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002   -1.5531   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  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
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  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>
54699214

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
23
3
47
5
31
8
18
29
16
45
40
4
12
15
30
10
35
20
32
9
44
14
26
38
2
17
25
41
43
36
27
22
21
6
11
13
28
39
42
19
24
33
7
34
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
11 0.06
12 0.49
13 0.03
14 0.05
15 0.71
16 0.03
17 0.08
18 -0.15
19 -0.15
2 -0.23
20 -0.15
21 -0.15
3 -0.53
35 0.15
36 0.15
37 0.45
38 0.15
39 0.15
4 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 donor
1 4 acceptor
5 5 6 7 8 9 rings
6 16 17 18 19 20 21 rings
6 2 13 14 15 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>
7

> <PUBCHEM_CONFORMER_ID>
0342A4CE00000001

> <PUBCHEM_MMFF94_ENERGY>
57.9951

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18198041755538426751
116883 192 18408605859512188852
12363563 72 18341625801781641630
12596602 18 14979667836157086110
12623949 98 17177746787868880987
12824470 246 18130516266329109000
13402501 40 18413389847458161958
13544653 18 18131918147975831502
14251751 18 18410572890325616070
14251764 30 17896616148878559731
14341114 328 13470393471149131382
14790565 3 17474952026255512769
14866123 147 18196939860007985721
15163728 17 15069443944697972623
15196674 1 18410012151958131132
15352361 1 18411138030596047630
15848702 151 18342180007313516875
19141452 34 18343309158589645971
19862831 5 17095520716426827512
200 152 18060700585037247018
20281475 54 18342465849902877984
20374829 77 18409163316154718803
20403669 9 18341617001093264262
20626108 58 18261664879993740554
20645477 70 18410574037102580298
21250096 35 18131633374522389802
21279426 13 18335413552916668645
21285901 2 18334853947993736709
23403322 49 18411700971706307150
23557571 272 18336252514131929024
23559900 14 18337386145117099564
2871803 45 18335137592272004578
3004659 81 18187364342111490390
3286 77 17846778546075272521
394222 165 14331428881748676912
463206 1 18200871893529562022
474 4 11025783314995274255
4990 188 18260824938360573411
5104073 3 18272370858503571496
9709674 26 18334862757325062234

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
10.24
2.8
1.07
2.46
0.34
0.2
-7.13
-2.06
0.15
-0.33
0.23
0.03
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.523

> <PUBCHEM_SHAPE_VOLUME>
224.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$