54705557
  -OEChem-04232423353D

 44 46  0     0  0  0  0  0  0999 V2000
    2.4210   -2.1323   -0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    1.9766    0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.1020    0.5873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    0.8663    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    1.1874   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -1.2949    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    1.9799    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -2.0400   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.7680    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -0.0517    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252    2.2689   -0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -1.3688   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -1.9374    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475    0.5999   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -3.3982   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4324    3.0859   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -3.2887    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -4.0175   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    1.1347   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    0.6810    1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.7505   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    1.2967    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447    1.8315   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    0.3301    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281    1.8084    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024    1.7764   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    0.2851   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389    1.4143    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    2.9236    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821    2.8167   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5679    1.3271   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -1.4257    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -4.0074   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0853    3.2801   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247    4.0497   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0156    2.5529    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -3.7670    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -5.0676   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    1.0799   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    0.2694    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -3.0419   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    2.1671   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    1.3600    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2168    2.3110   -0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 41  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54705557

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
8
4
7
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 -0.01
12 0.05
13 -0.15
14 0.03
15 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.48
32 0.15
33 0.15
37 0.15
38 0.15
39 0.15
4 0.3
40 0.15
41 0.45
42 0.15
43 0.15
44 0.15
6 0.12
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 16 hydrophobe
1 2 acceptor
6 14 19 20 21 22 23 rings
6 3 6 8 9 10 12 rings
6 6 8 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0342BD9500000001

> <PUBCHEM_MMFF94_ENERGY>
65.3523

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17475515452749921698
10498660 4 18342466971301006816
105312 117 18408886247957034981
10693767 8 17483109350477581711
1100329 8 18267585706754206362
12107183 9 18262224518543266234
12236239 1 17825381041362151360
12293681 160 17917427597267821873
12553582 1 17979921840888560514
12730499 353 18265621979492841945
12788726 201 18118395374772995875
13052359 8 18411135883091164211
13140716 1 18340780225505369226
13540713 4 18340222828955282134
14142880 1 18187641466054390847
14294032 229 18338530737132440987
14790565 3 18340209575108336441
16087824 20 18267303309404285119
16752209 62 18268422619511834778
167882 2 18265333898249891883
16945 1 18125725831527110570
17539 30 18125997419810729519
19427546 62 18264490581927419053
20554085 129 17987493971194112128
20642791 105 18338792441551937498
20715895 44 18336542703328238044
21033650 10 18045525224878288852
22149856 69 18193299424992006193
22182313 1 18269578124559774215
2334 1 18341905103236310338
23557571 272 17986407787477498252
23559900 14 18130241423573311004
2748010 2 18269294420394894610
335352 9 18339362942849370358
350125 39 18267029534427385673
394222 165 18115304449912606113
4073 2 18263648369512684457
4340502 62 18340202999507572669
53917941 68 18341885325138291373
57527585 21 16127551425930727008
6327066 14 18335137596335350885

> <PUBCHEM_SHAPE_MULTIPOLES>
456.61
10.79
4.55
1.02
3.58
4.09
-0.06
-14.74
-1.72
5.47
-0.88
-0.63
-0.41
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
981.075

> <PUBCHEM_SHAPE_VOLUME>
251.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$