151410
  -OEChem-06042102393D

 44 44  0     1  0  0  0  0  0999 V2000
    0.2636   -0.7742   -1.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    2.5804    0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718    3.8788   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    0.3596    0.4259 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -3.0177    0.3290 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875    0.0536   -0.4117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -1.9770    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -1.7963    0.5024 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3182   -0.7169    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    1.5328   -0.1331 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7726   -0.9631   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.7061   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    1.7318    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122    0.3038    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349    0.5487    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    2.7773    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157    0.4886   -0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.4845    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540   -0.6044   -1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -1.5775    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117   -1.6375   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -2.2785   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -2.7976    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -1.5258    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    0.1064   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -0.4029    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    1.4080   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -1.7684    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048   -1.3025   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887    2.6326    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    1.9266    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    0.3506    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    1.1095   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022    0.6396    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -3.7735    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -2.8818    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773    1.2862   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -0.4501    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5458    0.8914   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3951   -0.6757    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614   -0.6516   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -2.3821    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3642   -2.4888   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325    3.4085    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 44  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 14  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151410

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.36
12 0.57
13 0.14
14 0.27
15 -0.14
16 0.66
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
3 -0.57
32 0.37
35 0.36
36 0.36
37 0.15
38 0.15
39 0.36
4 -0.73
40 0.36
41 0.15
42 0.15
43 0.15
44 0.5
5 -0.99
6 -0.99
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 2 3 16 anion
6 15 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00024F7200000001

> <PUBCHEM_MMFF94_ENERGY>
28.6275

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18186805751402389234
10670039 82 18264222344345929004
10906281 52 18056200168413854813
11578080 2 17242718797689145989
12011746 2 18410006658642393979
12553582 1 18337672993355931947
14787075 74 18334577949469710050
15927050 60 17693096683715254284
18336668 15 18041000691105564182
19591789 44 18410854403930463824
23402539 116 18341894073765231110
23557571 272 18056481651368213116
23559900 14 18336254743594306857
34934 24 18266177223942488337
474229 33 18410012135169191150
532947 4 18268140045118838184
5486654 2 18409449176435729966
6669772 16 17834963344700865316
81228 2 17838347280950724849
9996256 80 18342458098346985574

> <PUBCHEM_SHAPE_MULTIPOLES>
399.62
11.31
3.24
1
14.15
2.38
-0.11
-3.89
-1.67
-0.24
0.36
-0.77
-0.12
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
800.822

> <PUBCHEM_SHAPE_VOLUME>
233.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
