5964711
  -OEChem-04232421063D

 67 71  0     0  0  0  0  0  0999 V2000
    2.3284    1.8989    0.6981 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -1.0444   -1.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -2.8647    1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -0.5338   -1.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129   -1.5256    2.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    1.1342   -1.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    3.3489   -0.8456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -2.7513    1.1189 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    1.1468   -2.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    0.7011   -2.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    0.0213   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.2215   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    0.3117    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -0.5619    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -0.6493   -2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824    1.6364   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -1.9246    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -3.0181    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -1.0644   -2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    1.2214   -2.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292   -0.1290   -2.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159   -2.1105   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243    4.2984    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -4.2974    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437   -3.3898   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -4.4832   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -3.2708    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    4.3386    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    5.1997    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   -2.4064    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    5.2801    2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    6.1410    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    6.1812    2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -2.1654    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7705    0.4750   -1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745   -2.6388    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455   -1.1152    2.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2991   -2.0618    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701   -0.5382    2.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469   -1.0116    2.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331    2.1577   -3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    0.4919   -3.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -0.2948    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -1.3891   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    2.6926   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -2.1178   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    2.0003   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326   -1.2688   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -5.1605    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046   -3.5346   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -5.4794   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -3.1544   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012   -4.3163    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    3.6422    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    5.1783   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    5.3117    3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    6.8429    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    6.9142    2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -3.5114    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365    0.9656   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871    1.1925   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363   -0.0248   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512   -3.4552    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -0.6948    2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151   -2.4287    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    0.2804    3.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3003   -0.5614    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 35  1  0  0  0  0
  5 30  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  7 23  1  0  0  0  0
  8 30  1  0  0  0  0
  8 34  1  0  0  0  0
  8 59  1  0  0  0  0
  9 10  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 24  2  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 30  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 31  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  2  0  0  0  0
 29 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 36 38  1  0  0  0  0
 36 63  1  0  0  0  0
 37 39  2  0  0  0  0
 37 64  1  0  0  0  0
 38 40  2  0  0  0  0
 38 65  1  0  0  0  0
 39 40  1  0  0  0  0
 39 66  1  0  0  0  0
 40 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5964711

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 -0.24
10 -0.14
11 0.62
12 0.65
13 0.12
14 -0.18
15 -0.15
16 -0.15
17 0.03
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 0.08
22 -0.15
23 0.18
24 -0.15
25 -0.15
26 -0.15
27 0.34
28 -0.15
29 -0.15
3 -0.36
30 0.57
31 -0.15
32 -0.15
33 -0.15
34 0.12
35 0.28
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.36
40 -0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.37
6 -0.42
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.63
8 -0.55
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
5 1 6 11 12 13 rings
6 10 15 16 19 20 21 rings
6 17 18 22 24 25 26 rings
6 23 28 29 31 32 33 rings
6 34 36 37 38 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
005B03A700000001

> <PUBCHEM_MMFF94_ENERGY>
129.3037

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10256941 240 17114662372232231073
10794284 68 17912118017384617796
10842077 115 17752175501054962501
11093857 51 17247262284693975943
12156800 1 17112742148104712502
12422481 6 17241630406950004307
12522641 24 18409721886296435775
12788726 201 17834940980694456190
13965767 371 17538282130598287408
150020 26 17102603890766456699
15351339 4 17610880315306579829
15968369 153 18053931871345585578
19315092 285 17699268178363829599
19319366 153 16248558840014353202
20764821 26 17386283177990626491
22440779 20 18127417739888892240
24941158 1 18268140032069821465
4366758 6 17185584158127257415
50150288 127 17476910260605905873
508706 21 17095523981335844983
5171179 24 18261104214757724831
563151 248 16180709089719135074
563151 40 16971116164565977726
56638632 10 18196653115158955194
581034 39 17035299609886003237
6376802 137 17687423955177055834
86090 222 17749655338662849823
9981440 41 17328829576465252877

> <PUBCHEM_SHAPE_MULTIPOLES>
788.61
9.82
8.73
3.24
7.67
14.67
0.83
-11.44
-0.33
-11.4
-5.97
3.96
0.64
2.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1712.859

> <PUBCHEM_SHAPE_VOLUME>
430.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$