54664542
  -OEChem-04252413343D

 65 69  0     1  0  0  0  0  0999 V2000
    3.9447    3.9815    0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -1.8531    2.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -0.0438   -1.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    1.9931   -0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112   -0.8623   -2.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -0.1038    0.7240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    1.2892    0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    0.1918   -2.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    2.1618    0.8091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5526    0.7858    1.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9062    2.0911   -0.0618 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0609    0.5990   -0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3479    2.3103    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    0.4265    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243    2.6020    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -1.3856    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -2.2052    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    0.2204   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890   -3.7375    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -2.2379    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936   -3.6964    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -0.5298    2.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    1.2180    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    0.1069    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -0.6947    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -0.1596   -4.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    0.5122   -2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878   -0.1120    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   -0.3867   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065   -0.0446    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831   -0.5942   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3635   -0.2518    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8017   -0.5268    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7120   -1.0638   -2.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    2.9644    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    0.8148    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895    2.7072   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    0.2963   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    3.2933    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    2.1956   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    2.4828    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539    2.0745    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -1.9812   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -4.0889    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -4.3000   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227   -1.5478    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124   -2.1360    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -3.7940   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270   -4.3905    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -1.1983    2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -1.5146    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    4.2844    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    0.6955   -4.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -0.4176   -4.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -1.0183   -4.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205   -0.3450   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    1.3978   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242    0.7166   -3.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -0.4469   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    0.1740    2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0782   -0.1977    2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8690   -0.6770    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8742   -1.2655   -3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2834   -0.1620   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0669   -1.9423   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 52  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 23  2  0  0  0  0
  5 31  1  0  0  0  0
  5 34  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 12 18  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 22  2  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 51  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54664542

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
22
8
9
5
13
17
15
2
21
6
4
16
11
3
20
7
18
10
19
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
10 0.44
12 0.36
13 0.3
14 -0.03
15 0.28
16 0.58
17 0.05
18 0.57
2 -0.57
22 -0.15
23 0.62
24 -0.01
25 -0.15
26 0.3
27 0.3
28 0.03
29 -0.15
3 -0.57
30 -0.15
31 0.08
32 -0.15
33 -0.15
34 0.28
4 -0.57
5 -0.36
50 0.15
51 0.15
52 0.4
59 0.15
6 -0.66
60 0.15
61 0.15
62 0.15
7 -0.47
8 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 17 19 20 21 rings
5 6 9 10 11 12 rings
5 7 9 10 13 14 rings
6 28 29 30 31 32 33 rings
6 7 14 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03421D5E00000001

> <PUBCHEM_MMFF94_ENERGY>
116.9105

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.38

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 15482677853793539187
11135609 12 17060062506256164836
11763715 3 17907318567714426426
11796584 16 17846502565036914351
12107183 9 17983588412004643945
13150687 139 17415568868387713700
13533116 47 18335144180477439347
13627167 48 15502944013330184823
14068700 675 18198901414532369746
15183329 4 18131074823211429069
15968369 26 18042412507365109562
17909252 39 18334583404004089664
18365409 1 17540248744579218100
19304144 158 16590578909143505941
20715895 44 15936675039544612357
20721686 146 17168980270160193964
20775438 99 18264756813311881651
22149856 69 17677070001130246345
23559900 14 17676212363872993275
23569914 152 17470975140421899375
24771750 20 17028833314017143525
25222932 49 18126000709513273447
3004659 81 17561093505097966669
32027 91 18335136458374700675
34797466 226 16588034536980380419
376196 1 15434296219645977132
4066623 53 16081367402542783678
44802255 64 16234270076979956982
46194498 28 17240773860509774822
463206 1 18411141320399266891
5081480 168 16372443284115603670
513532 50 17775570853525305186
57527295 17 18339941315714061240
6669772 16 18268434697793249264
70251023 43 18335986346370779754

> <PUBCHEM_SHAPE_MULTIPOLES>
655.41
15.71
3.25
2.83
29.76
0.53
-3.18
8.16
-5.9
-7.7
1.11
-0.63
0.26
-1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1422.784

> <PUBCHEM_SHAPE_VOLUME>
360.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$