10030705
  -OEChem-08092309073D

 77 82  0     1  0  0  0  0  0999 V2000
   -2.6149   -3.0203   -1.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    2.7880    1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -2.7793   -0.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    2.5459    0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -1.9952   -2.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    1.5700    2.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -2.2554    0.5616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    2.2408   -0.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -3.5633    1.7888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    3.6300   -1.6570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -1.7214    1.7445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1421    1.8160   -1.8201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1475   -1.1695    2.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644    1.3668   -2.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643   -1.9834    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787    2.1509   -2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -2.1953    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599    2.2133   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -2.9303    2.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    3.0675   -2.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -2.6780   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    2.5398    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -2.7143   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    2.5581    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -3.1134    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639    3.0554   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -2.3462   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    2.0668    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -3.1305    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    3.0435   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -2.7536   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876    2.5442    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -2.3621   -1.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    2.0566    1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3019    0.3507    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -0.5760   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    1.7365   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -1.9555    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641    2.4202   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -1.6073   -4.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    1.0890    3.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -0.9599    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    1.0214   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151   -0.1138    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -1.2447    3.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487    0.2941   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    1.5442   -3.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114   -1.4767    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722   -2.9480    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4283    1.6799   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656    3.1619   -2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708   -1.3410    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5842   -3.1069    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295    1.3105   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7172    3.0890   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410   -3.3211    3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    3.5552   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -2.0421   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    1.6913    2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -3.4675    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396    3.4724   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    0.4237    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863   -0.0818    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602   -0.1596   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813   -0.6773   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751    2.3427    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    1.6659   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893   -1.8740    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700   -2.4358    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    3.4277   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    1.8697   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -1.3485   -4.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -0.7079   -3.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -2.4351   -4.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009    0.7406    4.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724    0.2251    3.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    1.8883    4.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3 31  1  0  0  0  0
  3 38  1  0  0  0  0
  4 32  1  0  0  0  0
  4 39  1  0  0  0  0
  5 33  1  0  0  0  0
  5 40  1  0  0  0  0
  6 34  1  0  0  0  0
  6 41  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 19  2  0  0  0  0
  9 25  1  0  0  0  0
 10 20  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 33  1  0  0  0  0
 27 58  1  0  0  0  0
 28 34  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  1  0  0  0  0
 30 61  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 38  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 39  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 41 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10030705

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 -0.63
11 0.36
12 0.36
17 0.3
18 0.3
19 0.33
2 -0.57
20 0.33
21 0.54
22 0.54
23 0.09
24 0.09
25 0.18
26 0.18
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 0.08
32 0.08
33 0.08
34 0.08
38 0.28
39 0.28
4 -0.36
40 0.28
41 0.28
5 -0.36
56 0.06
57 0.06
58 0.15
59 0.15
6 -0.36
60 0.15
61 0.15
7 -0.66
8 -0.66
9 -0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 acceptor
5 7 11 13 15 17 rings
5 8 12 14 16 18 rings
6 23 25 27 29 31 33 rings
6 24 26 28 30 32 34 rings
7 7 9 11 19 21 23 25 rings
7 8 10 12 20 22 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00990E7100000001

> <PUBCHEM_MMFF94_ENERGY>
153.4989

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.198

> <PUBCHEM_SHAPE_FINGERPRINT>
11285246 1 16905533607056894630
12156800 1 17095243622691136231
12422481 6 18266197160716505257
13383661 66 17836625793739616927
14747281 78 17246658271313105405
14918310 93 17970639476375484777
150020 26 17400945470183385859
15276724 80 17977104880020574124
15968369 26 17393568456373898373
19319366 153 15385608229543710574
20587220 17 17274282551529884561
20764821 26 18411132524205140470
25265897 201 13772454384675217849
3493558 16 17395285820074343099
35225 105 17971159626341016847
463206 1 18196935462035457280
469060 322 17393093574461131467
5080951 261 17756947398742499904
54131252 126 18041289850475294493
66674814 147 18122336879514227424

> <PUBCHEM_SHAPE_MULTIPOLES>
788.62
8.39
6.24
3.56
4.89
0.41
0.16
-1.44
0.25
-1.31
0.61
-1.19
0.29
3.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1713.829

> <PUBCHEM_SHAPE_VOLUME>
427.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
