69761701
  -OEChem-05092412093D

 49 52  0     0  0  0  0  0  0999 V2000
   -0.6545   -2.6091    1.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    0.6318    0.5539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -1.0038   -0.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -1.5603    1.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553    1.9185    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    2.6105   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    2.7833    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    3.1005   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    3.2737    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    3.9793   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -0.5008    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262   -1.7111   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -0.4215   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -2.8423   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -1.8271    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9854   -1.5527   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978   -2.7630   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -0.8828   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.0121   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    0.0889   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879   -0.7143    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -1.6280    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    0.9609   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -0.6133    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953    1.0415   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2607    0.2534   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721    1.7876    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    3.4774   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317    1.9640   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    2.2284    2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    3.6569    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    2.2414   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    3.6654   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    3.9619    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    2.4320    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    4.9106    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    4.2578   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    0.5707    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    0.4859   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443   -3.7917   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0208   -1.4922   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -3.6436   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.4098   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    0.5938   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -2.3375    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    1.5825   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -1.2201    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158    1.7164   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    0.3101    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 43  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69761701

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
82
59
52
33
56
45
66
8
46
35
28
68
40
80
43
74
48
58
31
15
83
9
62
51
49
70
23
69
36
44
30
65
50
19
78
27
7
75
42
67
64
18
77
61
41
13
71
32
81
37
11
25
73
24
3
14
38
12
47
72
39
76
6
34
63
22
79
54
26
20
53
5
55
2
57
10
4
29
16
17
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
11 0.1
12 0.09
13 -0.15
14 -0.15
15 0.54
16 -0.15
17 -0.15
18 0.12
19 -0.15
2 -0.87
21 0.31
22 0.16
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.55
38 0.4
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
6 11 12 13 14 16 17 rings
6 20 21 23 24 25 26 rings
6 4 18 19 20 21 22 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
04287AA500000001

> <PUBCHEM_MMFF94_ENERGY>
83.1356

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.704

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18410571821210977756
10454371 7 18341908406836405108
10483366 6 18263627530020193493
10670039 82 18410302398028161348
10871710 139 18335704919007941165
10937287 8 17624426272649123657
11045515 52 18336259163141820431
12107183 9 17830445082223568242
12156800 1 16447797295913687541
12166972 35 17895756347485005295
12236239 1 18260261975612596558
12788726 201 18408878538374843563
14739800 52 18338782529769849184
14784336 7 18116699889167193090
14910302 57 17703242744813876806
15961568 22 18125993009048531024
16993438 75 16734654270600030676
17686467 74 17984975149638391330
17818456 19 18124023538714583682
20101258 96 18192156121318393483
20775438 99 16758007193020546887
21033650 10 18196961944861508574
21049683 271 18189047759381840455
21236236 1 18411139121712789676
22907989 373 18267286656902669637
23402539 116 18341046406293306351
235170 7 17275112717031144318
23557571 272 18130790053045197614
23559900 14 18123742325704146555
469060 322 18264510463014638977
550186 7 18201722825424461326
6299153 45 18115581523228677250
7237137 82 18412543210514007100
7808743 9 18269276772458457384

> <PUBCHEM_SHAPE_MULTIPOLES>
514.26
12.16
4.34
1.28
15.75
3.45
0.13
-2.74
-2.75
-6.08
0.37
0.12
0.42
-1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1122.328

> <PUBCHEM_SHAPE_VOLUME>
276.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$