53345772
  -OEChem-04232405413D

 41 42  0     0  0  0  0  0  0999 V2000
    4.3416   -1.2993   -0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    1.4388   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -0.8965   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5167   -1.2996    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    0.4084    0.7759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -0.1809    0.7333 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    0.6642   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -0.0018   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    0.0825    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    1.9915    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.0220   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932    0.6594   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886    1.0025    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650    2.6527    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    0.5348    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418    1.9867    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540    0.5707   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -1.3300    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -2.2442   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681   -0.8768    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380   -1.7978    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -3.5905   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2951    1.5470   -1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433    2.5518    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177    0.1567   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604    2.0556   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    1.5917    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    3.6882    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    2.5026    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -2.0365    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.0883    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -1.9332    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0901   -2.3196   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -1.1755    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622   -2.8489    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590   -3.5245    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -3.9235   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -4.3442    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361    2.2266   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    0.5780   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166    1.9683   -2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53345772

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
98
91
51
33
24
60
70
30
88
90
87
95
97
53
101
71
83
59
41
76
74
79
78
56
86
52
102
4
31
77
43
99
73
23
10
68
32
1
104
57
45
8
50
84
36
58
9
81
21
11
47
40
103
65
61
26
42
5
64
80
67
6
20
46
34
48
85
75
69
39
54
14
62
82
27
72
89
16
93
44
38
7
2
19
35
100
12
94
63
66
29
55
37
13
28
22
15
92
18
17
25
96
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 0.54
12 -0.15
13 -0.15
14 -0.15
15 -0.05
16 -0.15
17 0.09
18 -0.15
19 0.28
2 -0.36
20 0.54
21 -0.14
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.37
34 0.4
35 0.15
4 -0.57
5 -0.41
6 -0.52
7 0.09
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 7 8 10 12 14 16 rings
6 9 13 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
032DFDEC00000003

> <PUBCHEM_MMFF94_ENERGY>
73.8659

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.132

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18124599675003762302
10595046 47 18343023319435747201
10835480 77 18411133636892249245
11719270 70 18413386554188469122
12107183 9 17838348384456458352
12730499 353 18340212989833280656
13073987 5 18342463638305794841
13533116 47 18412830170601863298
13785724 45 17696766467288221486
14461889 52 18265330788825367682
14933364 13 18410296934307943313
15183329 4 18339645542463622433
15250474 111 18130494331916090310
16993427 108 17462268155435134026
17844677 252 18340778077963373849
19427546 62 18194122052646144304
19489759 90 17894910771936180177
19958102 18 18259979362812405127
20157964 124 18412826897889290704
20281389 69 18113616773042980937
20645477 70 18201447965203606198
21279426 13 18335702702562314247
21859007 373 17750500793999823373
220451 1 17989211485829580423
22061861 79 18413106139166464143
23081809 10 17418094300160781537
23559900 14 18412258450330550473
239999 70 18131362912422094718
300161 21 18187359939443003417
3004659 81 18334579006274537402
4073 2 18188496894516837322
5104073 3 18342185452862511755
5283173 99 18408602544135319257
542803 24 15646771197678118713
59682541 52 18337669715815947566
59755656 215 18410017654544414918
6025842 7 18413111680418080758
9971528 1 18040158422328356756

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
18.78
2.84
0.9
13.44
1.52
-0.21
-1.57
-3.05
-4.35
-0.03
0.64
-0.16
1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
927.259

> <PUBCHEM_SHAPE_VOLUME>
245.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$