46367583
  -OEChem-04232421093D

 60 63  0     0  0  0  0  0  0999 V2000
    0.4791    1.8233    1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    1.2203   -0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620    0.0842    0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -0.0802    0.4805 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.4628   -1.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   -0.0393    0.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    0.0939    0.9655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -1.2360   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    0.6022   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    0.1142    1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.8496    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    1.5966   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -1.4043   -1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    1.2563   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -2.2131   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380   -2.0218    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -2.5422   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    0.5533    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.8969   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058   -0.5407    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    2.2162   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -3.3418   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -3.5075   -1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    3.8569   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385    3.5165   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602    0.2922    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478   -2.8955   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5703   -2.3609    2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5725   -0.2352    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259    1.0259   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8507   -0.0290    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249   -1.0254    2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9042    1.2323   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0165    0.7049   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    0.9111    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -0.7976    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.1384    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -2.2323    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -2.6792   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    3.1763   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -0.6982    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    2.0394    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -4.0913   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -4.3845   -2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -0.4433    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    4.8689   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    4.2651   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811   -3.9580    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891   -2.6819   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7279   -2.7116   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392   -1.7204    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -3.4029    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929   -2.2156    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205    1.4672   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7285   -0.4326    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665   -0.4156    3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149   -1.9180    2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3938   -1.3668    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0348    1.8034   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0117    0.8656   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  1  0  0  0  0
  7 45  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 17  2  0  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  1  0  0  0  0
 17 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 54  1  0  0  0  0
 31 34  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 34  2  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46367583

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
151
78
113
128
158
143
86
109
83
89
60
153
36
148
59
112
98
38
6
127
106
25
68
32
110
11
159
117
63
136
84
95
49
80
88
150
142
154
126
12
116
44
73
79
9
134
69
139
118
93
65
85
111
41
42
72
108
76
103
2
149
17
22
67
122
152
94
23
87
18
129
145
107
20
81
130
30
155
96
51
34
19
101
161
100
13
157
125
77
141
97
39
90
28
75
58
132
14
115
33
135
46
27
7
52
21
54
74
105
156
160
120
140
104
61
133
24
146
8
138
82
37
4
131
3
15
102
71
70
121
64
147
114
56
35
91
5
10
53
57
137
16
48
123
119
92
50
144
47
45
29
43
124
31
40
26
99
55
66
62

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.36
11 0.63
12 0.09
13 0.18
14 0.12
15 -0.15
16 0.06
17 -0.15
18 0.57
19 -0.15
2 -0.57
20 0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.12
29 -0.14
3 -0.57
30 -0.15
31 -0.15
32 0.14
33 -0.15
34 -0.15
37 0.15
39 0.15
4 -0.48
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.37
46 0.15
47 0.15
5 -0.63
54 0.15
55 0.15
59 0.15
6 -0.55
60 0.15
7 -0.55
8 0.12
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 16 27 28 hydrophobe
6 12 14 19 21 24 25 rings
6 26 29 30 31 33 34 rings
6 4 5 8 9 11 13 rings
6 8 13 15 17 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
10

> <PUBCHEM_CONFORMER_ID>
02C3835F00000001

> <PUBCHEM_MMFF94_ENERGY>
114.0126

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.851

> <PUBCHEM_SHAPE_FINGERPRINT>
11186622 174 18334009480377792320
11719270 70 18202001006314255631
11991303 11 18340488997190685815
12107183 9 18410849958871479450
12128747 34 17168699726499522809
12422481 6 18334011726766903919
13383668 362 18268696385470421978
13540713 5 18197487640126485190
13692114 37 17274528927928623303
13782708 43 17967821552426657555
13911987 19 18129114466714499929
14117953 113 18272092678230831532
15131766 46 17535478337694622084
15183329 4 18130514106076986501
15475509 8 14057007066072370234
15849732 13 18410288086675229058
16728300 4 17971456409124873034
19301679 30 17973150739922835914
19319366 153 17988925557330688695
20511986 3 18199180875311875304
21781055 127 17274282573183626706
21814621 53 17676211299116879521
22149856 69 17345779429409010243
22223350 30 17987223620209116899
23569917 315 18060145327323891871
249057 3 18341051900052070508
3178227 256 18411140216834608619
4017518 198 17632583752001685550
4144715 1 17677062351144729569
57527295 17 14331200012396797892
6058803 2 17980468281520212590
6086070 43 17345472759177746866
6371009 1 18202001010519623801
77296 10 17894919559270567267

> <PUBCHEM_SHAPE_MULTIPOLES>
662.17
20.32
4.04
1.67
23.59
0.01
-0.29
1.93
-7.24
-7.29
1.96
0.54
-1.19
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1438.016

> <PUBCHEM_SHAPE_VOLUME>
358.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$