5893
  -OEChem-05112402503D

 72 76  0     1  0  0  0  0  0999 V2000
    3.9720   -2.2332    0.6723 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.9365    0.0802    2.4901 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8734   -3.4000   -0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    3.1315    1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -3.3585   -2.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -1.0072   -2.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    3.4017    2.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038    2.5702    0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -2.7849   -0.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    1.3407    2.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -0.7784    1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -3.1308    2.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -0.8181    3.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844   -2.2275   -0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972    0.4202    2.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    0.7070   -4.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -1.7528    0.1823 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    2.9789   -1.1111 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2225   -0.7712    2.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533   -1.4157   -1.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2813   -0.2207    0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750    0.4947    2.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    0.3348   -1.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -2.5340   -1.8927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7618   -1.5678   -1.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4469   -3.3924   -0.6352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7070   -2.4672   -0.7590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7287    2.2456    2.3004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9806    2.2166    0.8061 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7855    2.4146    2.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0278    3.2369    0.3096 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4277   -2.8387    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    1.0872    2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346   -1.3006   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -1.4116    1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    2.1254   -1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    3.6082   -2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -0.6948    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    1.8649   -2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    3.3864   -3.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    2.5044   -3.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990   -0.1409    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674   -0.8439   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    0.9409   -3.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -2.0315   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -0.7579   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -4.4265   -0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -3.0443   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    1.3686    2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    1.2220    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    3.0322    3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    4.2666    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -3.4824    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -1.8400    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.5158    3.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145    0.5006    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -3.9895   -3.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -0.4442   -2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    3.4147    3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    1.9519    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -1.6443    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    1.6677   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    4.2791   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781    3.8903   -4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    2.3304   -4.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207   -0.8889   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119   -3.0569    2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -1.1854    3.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9059    0.8888    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930    0.5554    3.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -0.3114   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.4714   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 24  1  0  0  0  0
  5 57  1  0  0  0  0
  6 25  1  0  0  0  0
  6 58  1  0  0  0  0
  7 28  1  0  0  0  0
  7 59  1  0  0  0  0
  8 29  1  0  0  0  0
  8 60  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 67  1  0  0  0  0
 13 68  1  0  0  0  0
 16 44  2  0  0  0  0
 17 27  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 31  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  2  0  0  0  0
 19 35  2  0  0  0  0
 19 38  1  0  0  0  0
 20 34  2  0  0  0  0
 20 43  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  2  0  0  0  0
 22 42  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 44  1  0  0  0  0
 23 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 32  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 33  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 38  1  0  0  0  0
 35 61  1  0  0  0  0
 36 39  2  0  0  0  0
 36 62  1  0  0  0  0
 37 40  1  0  0  0  0
 37 63  1  0  0  0  0
 38 42  2  0  0  0  0
 39 41  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  2  0  0  0  0
 40 64  1  0  0  0  0
 41 65  1  0  0  0  0
 43 66  1  0  0  0  0
M  CHG  1  18   1
M  END
> <PUBCHEM_COMPOUND_CID>
5893

> <PUBCHEM_CONFORMER_RMSD>
2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 1.51
10 -0.55
11 -0.54
12 -0.77
13 -0.77
14 -0.7
15 -0.7
16 -0.57
17 0.05
18 -0.21
19 -0.57
2 1.51
20 -0.57
21 -0.62
22 -0.9
23 -0.8
24 0.28
25 0.28
26 0.28
27 0.54
28 0.28
29 0.28
3 -0.56
30 0.28
31 0.77
32 0.28
33 0.28
34 0.11
35 0.04
36 0.21
37 0.21
38 0.23
39 0.09
4 -0.56
40 -0.15
41 -0.15
42 0.41
43 0.47
44 0.54
5 -0.68
57 0.4
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.5
68 0.5
69 0.4
7 -0.68
70 0.4
71 0.37
72 0.37
8 -0.68
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 22 cation
1 22 donor
1 23 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
3 17 19 35 cation
3 17 20 34 cation
3 20 21 43 cation
5 17 19 34 35 38 rings
5 3 24 25 26 27 rings
5 4 28 29 30 31 rings
6 18 36 37 39 40 41 rings
6 20 21 34 38 42 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000170500000001

> <PUBCHEM_MMFF94_ENERGY>
74.1551

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.62

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17060339647205074894
12156800 1 17700441107840101244
12422481 6 18340762633830540521
150020 26 18191014815131147619
20764821 26 17770745015318221466
25265897 201 16915115146570774406
27425 322 16522750127864739285
35225 105 18126268758775014708
469060 322 17677609753337313154
5080951 261 17614791407105731152
5081480 168 17532630490576539981
513532 50 17131841992271035287

> <PUBCHEM_SHAPE_MULTIPOLES>
796.16
9.68
5.24
4.49
9.64
1.76
0.44
-5.95
-4.4
-2.81
2.38
-3.36
2.46
-2.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1686.883

> <PUBCHEM_SHAPE_VOLUME>
449.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$