54684100
  -OEChem-04232410003D

 43 44  0     0  0  0  0  0  0999 V2000
    1.6701    2.1428   -0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -2.5144   -0.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -1.7204    0.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114    0.0709   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    0.0169    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -0.1021   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084    0.1720   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -0.0835   -1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3806    0.0921    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -0.1831   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    0.3255    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    0.8408   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    0.6398   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -1.5684   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -0.6619    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8433    0.2850    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    1.6730    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -0.9338    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.4053    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807    0.1034    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    1.0293   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -0.7198   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    0.8071    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049   -0.9385    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -1.0429    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    0.7026    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978   -0.6063   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883    1.1359   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -0.9062   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    0.8171   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388   -0.8901    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1733    0.8438    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8137    1.2991   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9981   -0.4381   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -2.6503    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6684    1.0604    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8328    0.4524    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8540   -0.6869    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448    2.7025   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -1.9468    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1303    2.2183    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509   -0.1011    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    2.2201   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 43  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  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 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684100

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.12
12 0.05
13 0.03
14 0.62
15 0.12
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
3 -0.55
35 0.37
39 0.15
40 0.15
41 0.15
42 0.15
43 0.45
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
15

> <PUBCHEM_CONFORMER_ID>
034269C400000001

> <PUBCHEM_MMFF94_ENERGY>
31.6391

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18259704523222127601
10162869 55 18341604959186088685
10299344 5 11314307240210494137
10354089 29 18412544314462858140
106641 1 16732982051000341340
10688039 33 17821725009605833725
11638347 137 18187085036241191571
11724838 91 18343299301877130775
12236239 1 17774995808342702231
13073987 5 18339646621392093609
13140716 1 18191567844300997570
13533116 47 18410575046056300995
13668630 136 12540697024995084161
13685833 64 15936128569232901933
14251764 18 18201718475434537805
14341114 176 18333448737773765141
14933364 13 11095885961281687403
15188451 53 15574711396380344197
15348495 7 17749959976672273913
15475509 35 16443889601940083920
21150785 3 11891337542845726786
21267235 1 18260824857547556890
21637258 2 13984651560312484368
221357 26 10159701283204741299
2215653 11 9943804491578586181
22224240 67 18409724084470729019
22956985 138 14275672389728112752
23523766 6 14186799943071540253
23559900 14 9871452220035070063
300161 21 17989205937427991239
3004659 81 11169915009332042733
3472631 163 16630521885979476953
351380 3 12612749120942090513
42630746 31 18342175553247977350
4340502 62 18410012135132092551
465052 167 17458060456829500982
5104073 3 18189894211014140625
59682541 52 10231762179987954849
6438161 24 11169909515546956301

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
20.18
1.64
1.12
47.99
0.34
0.02
-4.85
10.79
-2.5
-0.16
0.17
-0.1
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
812.24

> <PUBCHEM_SHAPE_VOLUME>
226.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$