5892
  -OEChem-06042102313D

 71 75  0     1  0  0  0  0  0999 V2000
    4.1022    1.3461   -1.6570 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.3117   -1.6039   -1.5256 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7288    2.7430   -1.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -3.1742    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    4.3536    0.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    2.2485    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -4.4845   -0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -2.3331    0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391    2.2929   -1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -2.5711   -0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -0.1496   -1.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    1.3345   -3.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926    1.7469   -1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621   -1.6726   -0.6758 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3758   -1.8745   -3.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    2.1281    3.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    1.2675   -1.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -1.6198    2.4410 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0956   -0.6018   -2.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842    1.7678    0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135    0.0961   -0.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8733   -1.7703   -1.8421 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.0049    1.9425 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305    3.0553    0.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6997    2.0680    0.3771 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5768    3.0576   -1.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6026    2.3802   -0.8066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5469   -3.2240   -0.8013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9964   -2.2598    0.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9401   -3.3797   -0.4993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1662   -2.7226    1.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5664    2.0156   -1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -2.3584   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    1.0331   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    0.2593   -2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -0.7693    2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -1.5106    3.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194   -0.1304   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.2711    3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -0.4895    4.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4080   -0.5967   -1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    0.4086    4.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089    1.2187    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194    1.1989    3.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    2.8053    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    1.0453    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    4.0487   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    3.2334   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755   -2.8809   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -1.2332    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -4.3914   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -3.5667    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    2.0498   -2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    1.0050   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -2.4617   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -1.3442   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    4.9675    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    1.6050    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -5.0907   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -2.2707   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    0.1943   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -0.9475    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -2.2376    3.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -0.3923    5.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    1.2089    4.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807    1.7476    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    0.9204   -3.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8134   -2.0893   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736   -2.2899   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9608    1.6359    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.2764    1.2448 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 13  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  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
 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 41  1  0  0  0  0
 21 43  2  0  0  0  0
 22 41  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 44  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  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 41  2  0  0  0  0
 39 42  1  0  0  0  0
 39 44  1  0  0  0  0
 40 42  2  0  0  0  0
 40 64  1  0  0  0  0
 42 65  1  0  0  0  0
 43 66  1  0  0  0  0
M  CHG  2  14  -1  18   1
M  END
> <PUBCHEM_COMPOUND_CID>
5892

> <PUBCHEM_CONFORMER_RMSD>
2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
59
1 1.51
10 -0.55
11 -0.54
12 -0.77
13 -0.7
14 -0.95
15 -0.95
16 -0.57
17 0.05
18 -0.21
19 -0.57
2 1.44
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 0.41
42 -0.15
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 0.4
69 0.4
7 -0.68
70 0.37
71 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 42 rings
6 20 21 34 38 41 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>
0000170400000001

> <PUBCHEM_MMFF94_ENERGY>
86.2837

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 17836923769564310808
11513181 2 17558238151027068591
11578080 2 17557422386138980096
11607047 403 16337472484024103231
12156800 1 17977925093612513544
13383668 262 14329990704030090309
13642711 20 17604450508487752563
15406563 42 17700395151843476360
161222 10 18049128297968908093
20764821 26 18263668245608084510
21133410 90 17703795859787646042
27425 322 16661215891203503940
35225 105 15939551331745024978
4918855 1 17845384245599650305
5081480 168 15338537350758603291
6287921 2 17914301724776105835
66674814 147 18041852718286176060
6669772 16 17530965804534391448

> <PUBCHEM_SHAPE_MULTIPOLES>
796.16
9.71
4.78
4.4
6.18
0.53
5.4
-1.47
-8.24
-1.16
-1.05
-2.96
0.88
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1688.801

> <PUBCHEM_SHAPE_VOLUME>
449.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
