69128356
  -OEChem-05082423373D

 71 74  0     1  0  0  0  0  0999 V2000
    3.1649   -2.6523   -0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -4.4345    2.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -2.3344    2.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690   -0.2982   -1.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    0.8146    0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -1.4058    0.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -0.6103    0.3514 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387    3.8573   -0.5183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -2.8206    0.7146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3897   -3.6451   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -3.3817   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -0.6847   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -1.9862    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -4.1460    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -2.3725   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -3.1348    2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -2.9298    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -2.8922   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    0.6766   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670   -3.9012    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -2.1278   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.0093    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387   -1.3370   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    1.3857   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286    0.1232   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    1.3869    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   -0.6278   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    0.6273    2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548    0.7336   -2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    2.8063    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    1.5293   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    3.4400    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    3.4997    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    1.8776   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    2.5476   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736    4.7672    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327    4.8268    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    3.2146   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635    5.4606    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    4.1575   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095   -3.0805    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -3.4536   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -4.7166   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   -0.9391    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -2.1953    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459   -2.1428   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -4.9470    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -1.7728   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -3.9656    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -2.7895    1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398   -4.5396    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -1.3403   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    0.7355    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   -0.7895    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550   -2.3929   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    2.3900   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3780   -1.1371   -2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    1.0730    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946    1.4093    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094   -0.1192    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766    1.2752   -2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -4.6368    3.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    2.9217    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511    3.0688   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    1.1156   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160    2.3401   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    5.2599    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713    5.3568    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    3.5100   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    6.4910    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    5.2137   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 62  1  0  0  0  0
  3 16  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 44  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  8 35  1  0  0  0  0
  8 40  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  2  0  0  0  0
 13 17  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 20  1  0  0  0  0
 14 47  1  0  0  0  0
 15 21  2  0  0  0  0
 15 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 24  2  0  0  0  0
 19 26  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 28  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  1  0  0  0  0
 23 55  1  0  0  0  0
 24 29  1  0  0  0  0
 24 56  1  0  0  0  0
 25 31  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 63  1  0  0  0  0
 33 37  2  0  0  0  0
 33 64  1  0  0  0  0
 34 38  2  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 39  2  0  0  0  0
 36 67  1  0  0  0  0
 37 39  1  0  0  0  0
 37 68  1  0  0  0  0
 38 40  1  0  0  0  0
 38 69  1  0  0  0  0
 39 70  1  0  0  0  0
 40 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69128356

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
54
94
86
119
75
36
123
47
88
13
110
48
89
33
34
14
53
22
73
120
125
2
71
31
44
106
109
113
27
98
115
127
117
49
21
67
56
41
77
118
80
64
29
62
111
108
59
6
81
97
4
107
101
112
93
52
45
20
65
69
76
100
126
102
18
129
30
28
35
40
116
66
121
104
122
114
82
32
24
60
96
92
25
11
19
17
103
91
84
42
70
87
79
124
43
78
37
8
72
61
50
5
7
74
51
55
68
46
57
39
16
63
90
38
105
58
12
23
83
10
95
9
3
128
85
99
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
58
1 -0.36
10 0.14
11 -0.14
12 0.1
13 0.3
14 -0.15
15 -0.15
16 0.66
17 0.28
18 0.08
19 0.09
2 -0.65
20 -0.15
21 -0.15
22 0.3
23 -0.15
24 -0.15
25 0.54
26 0.4
27 -0.15
29 -0.15
3 -0.57
30 0.09
31 0.09
32 -0.15
33 -0.15
34 -0.15
35 0.16
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.57
40 0.16
44 0.4
47 0.15
48 0.15
5 -0.57
51 0.15
52 0.15
55 0.15
56 0.15
57 0.15
6 -0.87
61 0.15
62 0.5
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.66
70 0.15
71 0.15
8 -0.62
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 8 acceptor
3 2 3 16 anion
6 11 14 15 18 20 21 rings
6 12 19 23 24 27 29 rings
6 30 32 33 36 37 39 rings
6 8 31 34 35 38 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
041ED0A400000001

> <PUBCHEM_MMFF94_ENERGY>
147.4229

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.034

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18267293241177374186
11059048 146 18269009604307966212
11513181 2 17916026750671222862
12788726 201 18342456001606444636
12925494 130 18124032330412489385
1361 2 17762346811923783128
13617811 41 18269537460315824405
14251764 38 18411421674478573198
14394314 77 18051988205560391163
15264996 55 17539672617459755370
15320291 9 18409730681530271132
15320467 1 18411985801364004772
15351339 4 18192412276951015767
15721738 15 18266997562586054141
15968369 153 18200866391744624862
16112460 7 18048318851289455775
16628084 112 18338517444304527885
16708801 149 18337103480228408180
20764821 26 18339929340896385734
23398203 216 18193579791054322473
25265897 201 17054733027404552101
325973 47 18411982459779078572
3493558 16 18335138704293734868
354706 109 18053350294324866552
373842 8 18410003364782065118
50080093 196 17905048049642110953
508706 21 18342189833945560870
56638632 10 17474683117994082699
6036956 94 18409734001540069149
6371009 1 18339063922403384060

> <PUBCHEM_SHAPE_MULTIPOLES>
778.89
12.85
8.47
1.96
8.25
4.64
0.72
5.31
-2.46
-3.47
3.23
-0.8
-0.75
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1681.846

> <PUBCHEM_SHAPE_VOLUME>
423.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$