54635598
  -OEChem-05092408273D

 72 74  0     1  0  0  0  0  0999 V2000
    8.2896   -2.5915    0.4470 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577   -3.4439   -0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302    0.7906   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240    2.9040    0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -2.0390   -1.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   -0.5267    0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1703    0.6980   -0.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -1.7704    0.7983 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603    1.6496   -0.2000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    1.3159   -0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5776   -1.5252    0.7374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5832   -2.3244   -0.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5792   -0.7159   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059    1.0264   -1.5397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3346   -2.8297    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -2.4440    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    1.7128   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    1.7188    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529    1.8500   -2.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4053    1.3208    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -1.3807   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -1.0916    2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247   -0.0133   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940    1.0787   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351   -3.8561   -1.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6821    2.5254    2.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576    0.1617   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.3653   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    1.4515   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    2.5481   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.6833   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    0.7163    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -0.6696    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9612    1.5113    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1831   -1.2609    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2183    0.9201    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3293   -0.4659    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -0.8148    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -1.6619   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5705   -0.7286    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195   -1.1701   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821    0.0751   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -3.2661    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -3.6341    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -3.0224    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9972   -1.8563    2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955   -3.1448    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    1.9597   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714    2.6319   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4762    2.8464   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2066    1.3501   -2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    1.9773   -3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3575    0.9213    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8896    0.5606    2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -1.8224    2.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -0.6037    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -0.3348    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294   -4.6729   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -4.2327   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -3.0409   -2.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7566    2.9614    3.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028    2.2399    3.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2175    3.3054    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -0.7326   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    3.2434   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    3.5585   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    2.6184   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414    2.3299   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888   -1.3525    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.5925    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1108    1.5389    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3079   -0.9264    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  2  0  0  0  0
  6 31  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  1  0  0  0  0
  9 67  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 68  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 26  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 29  2  0  0  0  0
 27 64  1  0  0  0  0
 28 30  2  0  0  0  0
 28 65  1  0  0  0  0
 29 30  1  0  0  0  0
 30 66  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 69  1  0  0  0  0
 34 36  2  0  0  0  0
 34 70  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54635598

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.19
10 -0.55
12 0.28
13 0.3
14 0.3
15 0.3
17 0.28
18 0.57
2 -0.56
20 0.06
21 0.54
22 0.3
23 0.09
24 0.08
25 0.28
27 -0.15
28 -0.15
29 0.12
3 -0.36
30 -0.15
31 0.69
32 0.12
33 -0.15
34 -0.15
35 0.19
36 -0.15
37 -0.15
4 -0.57
5 -0.57
6 -0.57
64 0.15
65 0.15
66 0.15
67 0.37
68 0.37
69 0.15
7 -0.66
70 0.15
71 0.15
72 0.15
8 -0.66
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
6 23 24 27 28 29 30 rings
6 32 33 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0341AC4E00000001

> <PUBCHEM_MMFF94_ENERGY>
126.305

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.796

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18334573542427368413
10119406 146 18186805734280705010
10580692 12 18411701015267792946
11007060 377 17894907481564450721
11103572 155 18333729092534820554
11135926 11 18334853874942369039
11973863 73 17313652773334121296
12104220 1 18343303643504297137
13811026 1 18412263930307698671
13885169 127 18335137605499576960
14394314 77 18334296448760093152
14856354 85 15430043162424254635
15021287 119 17022623104111356620
15183329 4 18040425616538756138
15439362 3 17974840675644564317
18608769 82 18334574651150896576
21130935 74 18341611564503249090
21236236 1 18335137639584943919
21756936 100 18131354086338322937
21927370 108 17677904607754777891
23522609 53 18118149041087066116
3383291 50 18407759248675864066
3504750 166 18199465640054323215
4073 2 17967533511241282888
44389302 135 18337660921227061946
444769 64 18260832591876250715
68570916 9 18336832013048145956
999808 66 17603591824034452625

> <PUBCHEM_SHAPE_MULTIPOLES>
704.9
25.55
3.77
1.66
65.75
2.17
-0.18
-1.57
-6.86
-6.02
0.43
-4.47
-0.21
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1471.559

> <PUBCHEM_SHAPE_VOLUME>
399.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$