21215106
  -OEChem-04262421213D

 45 48  0     0  0  0  0  0  0999 V2000
   -1.4505   -1.9867   -1.2797 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087   -2.9997    0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.9791    0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    0.6018   -1.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    2.4113    0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.4623    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    1.2294   -0.5298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    2.9024    0.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -0.7257   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -1.6539    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -1.8350    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -2.7271    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    0.8004   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    1.9806   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311    2.2877    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    2.4009    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424    0.2831   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    2.9464   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    2.8317    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    1.2843   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759    2.1986    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714   -0.9657   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -2.0493   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -1.0410    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -3.2081    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673   -2.1999    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -3.2834    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107   -1.0286   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    0.1603   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -1.4395    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -2.0211   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7762   -2.1078   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680   -1.5185    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -2.4255    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045   -3.6571    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795    2.1425   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    0.7651   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    0.0336   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532    3.9914   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    3.6938    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    3.6735    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532   -0.2058    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -4.0515    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8918   -2.2588    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298   -4.1857    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 41  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21215106

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.19
10 0.37
11 0.28
12 0.28
13 0.22
14 -0.15
15 0.09
16 0.12
17 0.44
18 -0.15
19 -0.11
2 -0.56
20 0.62
21 0.69
22 -0.14
23 0.19
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.28
36 0.15
39 0.15
4 -0.57
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.82
7 -0.42
8 -0.54
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 8 donor
5 3 13 14 15 18 rings
5 7 8 16 20 21 rings
6 2 6 9 10 11 12 rings
6 22 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0143B78200000001

> <PUBCHEM_MMFF94_ENERGY>
59.0621

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18413390955585558988
10928967 22 18055358195334802543
1100329 8 18267021661441095633
11135609 12 18409160043632427888
11315621 136 18333733550657404944
12107183 9 18342189847378998409
12422481 6 18128000579968023139
12553582 1 18054219105783723517
12633257 1 18270123396327097701
12760667 363 18342454859519203127
13140716 1 18342174427766130952
13726171 33 17986141632438876508
13911852 28 18195808698966944567
14279260 333 18189611641222683746
14480069 147 18114472201130706162
14866123 147 18340772533935678161
15064986 96 17843991306196734591
15537594 2 18055360385794139830
15728490 83 18263930934171775266
17492 89 18409729594771143554
17909252 39 18341054094769881202
1813 80 17460589471186608061
19319366 153 17907298011458109988
20567600 70 18408595956018912626
20775530 9 18334848442019950518
21033648 29 14835586699161844747
21315759 227 18261940947116287602
221490 88 18409165549943790692
23559900 14 18337661005448503077
2838139 119 10447114700979120803
345986 75 17774169027586459611
3737641 26 18194128631581071411
445580 102 18340769333520949966
44880168 125 17203343216425184942
463206 1 18264491694012816624
5104073 3 18273495671910639464
513202 73 18187939387025283121
5309563 4 17907301301265953427
5486654 36 18409732824422877064
6422251 121 18260265295701711203
6433294 58 18337672043804448250
6437827 68 18410855426111288867
79837 15 17912939279039365761
88748 71 18409168813797195272

> <PUBCHEM_SHAPE_MULTIPOLES>
509.95
12.01
4.88
0.99
5.43
0.54
0.1
9.99
-0.76
-0.17
-1.24
-0.46
0.04
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1115.084

> <PUBCHEM_SHAPE_VOLUME>
278.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$