3518
  -OEChem-04252404563D

 36 36  0     0  0  0  0  0  0999 V2000
   -0.8292    0.6387    0.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    0.6933   -0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    0.3662   -0.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.4851   -0.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -0.2957    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    1.7144    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -1.6774    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909    1.2617    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -1.7690    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    0.3609   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -0.9855   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    1.1998    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    0.0951    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -0.1172   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    0.0715    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -0.4111    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    2.3258   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    2.3794    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -2.3596    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -2.0689    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    2.1657    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.7897    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109   -1.4960    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -2.8297   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    0.9120   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590    0.1626   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -0.8560   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -1.5934   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    1.7642    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    1.9060   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -0.6383    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -0.4293   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640    1.3575   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673   -0.2505   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004   -2.0204   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -2.0069   -0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3518

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.81
12 0.27
13 0.25
14 0.55
2 -0.7
3 -0.85
33 0.4
34 0.4
35 0.4
36 0.4
4 -0.85
5 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 3 donor
1 4 donor
4 2 3 4 14 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00000DBE00000001

> <PUBCHEM_MMFF94_ENERGY>
32.0785

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17821447984452195812
11127187 94 18261956348868985167
11615757 297 15985101946668187624
12555020 224 18263076626426546390
15375358 24 18410292519371401530
15775835 57 17385994053824114119
17834072 14 18341043112174228664
17870717 6 18342189842598688742
18186145 218 17821999943357349253
200 152 17346596382857352092
20279233 1 18411987944947804538
20645476 183 17385996291581528067
20645477 70 17987801800749598646
20871999 31 18337098013130750773
22485316 2 18343301457671047184
23402539 116 18409443652849389508
23402655 69 18335980866029712012
23403322 49 18342738524507390910
23559900 14 18340761624582083392
27216 239 9511469935209962047
4175511 318 16660082196088948855
4921388 177 17530972418298984235
58051976 100 18410298020834150340
93112 12 18335140916476419412
9709674 26 18341900658308896118
9882013 296 11167939173429593478

> <PUBCHEM_SHAPE_MULTIPOLES>
268.19
8.51
1.79
0.98
11.09
0.31
-0.02
0.62
2.4
-1.23
-0.16
-0.72
0.19
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.768

> <PUBCHEM_SHAPE_VOLUME>
160.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$