45527914
  -OEChem-04262418533D

 46 48  0     0  0  0  0  0  0999 V2000
    4.2990    2.4245    0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.4846   -0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -2.4561    0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -1.1803   -1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251   -1.0916    0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -2.7234    0.4666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663    0.6048   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4175    1.3312    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -0.8793   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810    2.8121   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -0.6910    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -1.4345    1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    1.0803    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0978    3.5450    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446    0.1412   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -1.2266   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -1.1220    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -1.5330    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    0.6628    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -0.4884    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    2.7694   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6352    1.8067    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -1.6256   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -1.2107   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430    1.0622   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7263    0.7172   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3296    0.8629    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516    1.2458    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463   -1.3789   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6593   -1.3526   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779    3.2830   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4692    2.9178   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144   -1.1441    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -0.5961    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -2.3475    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0156    3.1178    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3148    3.4877    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2831    4.6015    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    1.4089    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815    0.5667    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054    3.7899   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788    2.7608   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    2.1001   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6946    1.7840    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871   -2.6877   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -1.9460   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 24  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45527914

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
89
92
46
68
87
29
32
118
122
5
44
100
21
78
28
13
120
63
82
14
75
95
77
123
103
102
20
11
62
50
69
39
30
65
7
41
53
121
98
27
73
60
59
109
101
67
36
108
3
42
16
112
85
56
107
17
90
55
74
91
117
83
76
113
111
110
47
37
106
88
105
52
116
70
34
72
25
45
26
35
96
61
71
114
49
15
6
86
4
104
19
81
64
84
51
10
31
18
9
79
23
66
24
119
33
80
97
38
48
43
58
99
115
40
2
94
54
12
57
93
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
11 0.05
12 0.24
13 0.08
15 0.08
16 0.57
17 0.09
18 0.11
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
23 -0.15
24 -0.15
3 -0.02
33 0.37
39 0.15
4 -0.57
40 0.15
45 0.15
46 0.15
5 -0.73
6 -0.41
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
5 3 6 17 18 20 rings
6 1 2 13 15 21 22 rings
6 11 13 15 19 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02B6B36A00000001

> <PUBCHEM_MMFF94_ENERGY>
39.8761

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18411693314497543455
13167372 99 18409727344018220537
13690498 29 17630876304864490167
14394314 77 18338239255131188661
14931854 50 18130799988106822448
15183329 4 17275106124493617499
190975 80 9295282820932716854
19438510 23 18113620071493040371
20281389 69 17821721733009334311
20715895 44 18408885161662397280
21033648 29 18262793107350922984
21298829 104 18409169921741106380
21424621 283 18260830384658881275
21585482 111 18189333477343706253
21774942 28 18201436943990743464
23389318 12 11599709693471324336
23569914 152 17484823527595641470
270888 7 18408602540003291073
2748736 6 18408315601496201841
2838139 119 18339358664444414063
29717793 49 17632306683365559174
3014063 24 9295278440171647649
3633792 109 18272375235713828218
406291 66 8646186149125308801
44555599 121 18340771442534346265
445580 204 18412824685812646641
465052 167 8430324545506424202
5104073 3 17675922097330654995
5385378 56 17749665212534298538
5718773 13 9583508816376178285
5911458 16 18129668487758155801
59682541 35 8430320092226530500
6328613 192 18341611487067412337
636775 72 18266737064002795872
7970288 3 9655578504767796089

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
20.91
3.45
0.94
15.37
2.32
0.06
20.54
2.64
2.45
-0.58
1.15
-0.02
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
972.285

> <PUBCHEM_SHAPE_VOLUME>
257.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$