46255301
  -OEChem-05082404163D

 58 59  0     0  0  0  0  0  0999 V2000
   -0.8030   -1.2306   -0.2992 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890   -2.2166   -0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -1.9445   -1.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    0.1906   -0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424    1.7256   -0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901    0.8199    0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717   -0.2334   -1.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8926    2.4590   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696   -1.0645   -0.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.6925    0.7196 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   -2.0572    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -1.4882    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -1.8952    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -0.8573   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -2.8235    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9322   -0.5595   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3221    0.8378   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -0.9435    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -4.2374   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082   -0.0682    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507    3.0869   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8857    0.3286    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    1.2592    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227   -0.5460   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005    2.1088    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9262    0.3036   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8151    1.6310    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590    3.9538   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0697    0.3501    2.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099    3.8031    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -1.5900    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -3.1089    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -1.0527    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -2.5671    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7338   -1.2839   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -0.5308   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2168    1.1585   -0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160   -1.5848    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -4.4593   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -4.5032   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -4.8769    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0435    3.3718    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4353    3.2272   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0086   -0.6969    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6447    0.9634    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    1.6525    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498   -1.5731   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449    3.1274    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701   -0.0739   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383    5.0107   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    3.6722   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    3.8178   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0615   -0.0174    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9477    1.3665    3.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3125   -0.2710    3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9758    4.3335   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.8454    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    4.3187    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  2  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
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 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 29  1  0  0  0  0
 22 44  1  0  0  0  0
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 23 25  1  0  0  0  0
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 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46255301

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
22
90
77
37
123
144
115
75
78
59
143
42
95
126
128
119
68
47
86
36
29
52
9
83
72
54
141
112
26
51
125
132
82
99
55
98
20
43
116
137
63
19
84
93
41
91
34
108
65
53
18
79
24
105
118
97
94
30
32
104
124
3
146
120
109
135
31
122
140
130
142
71
134
67
117
33
69
58
81
106
101
103
50
10
121
74
110
11
102
7
60
38
88
13
49
131
85
107
61
35
76
40
15
56
139
136
127
12
27
73
64
96
133
48
44
129
114
111
87
21
25
80
62
100
113
46
89
138
28
45
66
39
2
145
14
70
8
16
6
17
92
23
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.09
10 -0.57
11 0.29
12 0.17
13 0.05
14 0.57
15 -0.04
16 0.3
17 0.56
18 0.43
19 0.18
2 -0.28
20 0.05
21 0.28
22 0.28
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.08
3 -0.65
30 0.28
38 0.37
4 -0.65
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.56
6 -0.56
7 -0.57
8 -0.36
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
5 2 10 13 15 18 rings
6 20 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
02C1CCC500000001

> <PUBCHEM_MMFF94_ENERGY>
51.5443

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113620075877840347
10838868 160 18341883139201021688
11135609 201 18260823817474537667
12013929 29 18055069852885324141
12730499 353 18261957349570569602
13690498 29 17416109814822583151
14849402 71 18341897428810091801
14931854 50 17845944021867723144
15183329 4 18342730802472593321
15392192 104 15140683597017084682
15519825 34 15285645438525530297
16126227 98 18337672013449214983
1768 4 18336833077872571969
19302320 297 18187645847438607716
20058555 10 18337103471728566581
2026 5 9151170953125816433
21033648 29 18266167517722536112
21298829 104 18337951294309989588
21307412 95 12679182747395344485
21315759 148 17969231032345566531
21424621 283 18186799171206498010
21585481 104 17060074631186600948
21585482 111 18261949644278019308
23522609 53 17632305527998316323
2838139 119 18411409605588816502
3014063 24 8142093056731296802
3711267 37 18272381858163450745
4073 2 18333731351033705035
4169191 19 18341890784421539253
474113 269 10737278078490989067
5104073 3 17750228115332561923
5718773 13 9295296045004944180
5874358 3 13768496448342926019
5911458 16 17846509118951332553
59682541 35 17676491670228653907
6057620 51 18340193190214180511
6201320 221 13541367977699347508
636775 72 18336822121685851728
636775 8 9078299768276354408
7970288 3 9511195061793345948
9689198 14 18413112766237821503

> <PUBCHEM_SHAPE_MULTIPOLES>
570.19
25.63
4.34
1.34
7.54
1.54
-0.56
24.07
-6.73
-4.21
0.84
3.54
0.17
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1161.029

> <PUBCHEM_SHAPE_VOLUME>
333.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$