54758532
  -OEChem-05062418213D

 33 33  0     1  0  0  0  0  0999 V2000
   -2.8011    0.5697    0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    0.6107   -1.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -1.5847   -0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -1.0848    0.1034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -0.3887   -0.7839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7375   -0.7676   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    0.2102   -2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    0.5541    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.3330    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    0.5218    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    1.6860    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8360   -0.5940    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    1.6698    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -0.6102    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    0.5039    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    0.0368   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -1.3071   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3827    0.1188   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1467   -1.5019   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097   -0.4785   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    0.4425   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    1.1515   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -2.2175    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8264   -1.6274    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807   -0.5949    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    2.5825   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -1.4785    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -0.1113    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.5098    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    2.5576    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -1.5099    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -1.5073    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -2.2647   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  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 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54758532

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
37
52
35
59
54
60
61
8
23
41
6
44
45
62
25
38
42
9
39
53
22
16
11
49
29
47
27
33
50
21
30
34
48
26
28
58
36
40
14
46
32
15
17
24
2
43
13
57
51
7
19
4
5
3
55
20
10
56
18
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.2
16 0.57
2 -0.57
26 0.15
27 0.15
3 -0.44
30 0.15
31 0.15
32 0.37
33 0.4
4 -0.39
5 0.28
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 donor
1 9 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03438C8400000001

> <PUBCHEM_MMFF94_ENERGY>
40.5919

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 7997966864986086963
10465860 250 14908178659839883739
10498660 4 15936953181341598845
11543360 7 16370720444042057225
11769659 78 16917056785188978628
12032990 46 18410574011211509553
12251169 10 11383824978961383074
12616999 72 16950555580330261386
12670546 177 17603870026288093151
12892183 10 12679460902072080780
13675066 3 17632013147930621433
14123255 352 7853570205864698598
14123260 362 13840270247309523239
14252887 29 18201710803847831936
14350574 20 18261114110045363603
14455015 7 18343025501432179323
14911166 2 18114178652842423672
14993402 34 16950565484424553624
17834072 33 14562527405629603891
1813 80 17918003792552230157
18186145 218 17894906334575853097
19026448 5 16271640212916057465
19784866 140 18408602530854362883
19784866 170 11671787095481839056
200 152 18201439151735295578
20281475 54 16558457703688316837
20645477 70 18411422817404045506
20671657 53 18341893017161390097
20871999 31 17240479213252858857
21713013 43 17895186740611882015
22713019 99 18412545409774691626
22854114 59 8862949389581396353
23402539 116 18337953385800514588
23503953 91 15051732010205840907
23503958 8 16199011994150570383
23557571 272 17458341910479075191
23559900 14 18334859459376020816
26918003 58 14979954761526007170
2748010 2 17899413370224507641
2838139 119 14201397188132377534
328317 168 12179841710578103143
3286 77 17703787003533647584
351380 3 17775568628505691550
42 15 16272213006950104841
4259306 186 18343577421672129895
474 4 12107794007728740142
4990 188 18187361038733007074
56616090 284 18259992556677281058
573450 72 15410892989973159239
5924683 9 13326557589117811173
633830 44 18336818758372530897
76465 3 17846207822647594894
83771 10 17775564243106516753

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
10.04
1.46
1.4
1.11
0.06
-0.55
-4.22
-4.29
-0.19
0.07
0.03
0.15
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.687

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$