68051264
  -OEChem-04252423223D

 66 71  0     0  0  0  0  0  0999 V2000
    8.4724    2.5658   -0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3513   -0.0006    1.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0291    1.3987   -0.5150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1011   -0.8743   -0.1689 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -1.7373   -0.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035    3.6287    1.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -2.5617   -0.2876 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -3.7251    0.3999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3555    2.5102   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3238    1.8926    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6608    3.0379   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6384    2.6351    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6485    0.9600   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4689   -0.4234   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1178   -0.6307    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913   -0.3913   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    0.3902   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520    1.8435    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -2.4919    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    1.0932    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381    2.5948    1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030    1.8577   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -1.8567   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   -1.1289    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    0.2008   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.4278   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -0.5591   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    1.1625   -1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -2.5769    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0002    3.0486    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -2.0830   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700   -0.4955    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -2.2396   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -0.9724    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -2.7166   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -3.7830    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4766    2.1859   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5894    3.2956   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5561    2.5907    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4312    1.0869    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7447    4.1224   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5215    2.5756   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4908    1.9810    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7060    3.5062    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9422    1.6793   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914    0.8886   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7389   -0.4334    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0963   -1.1589   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -1.3314   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952    1.0646    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    3.0735    2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    1.8910    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    1.2378   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485   -0.1139   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.0152   -1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    1.1842   -2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218    4.3830    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134   -2.2562    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    3.8212    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5548    2.2377    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506   -3.5661   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.3693    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -2.7814   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728   -4.6914    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -0.4744    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -3.5866   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 30  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 49  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 29  1  0  0  0  0
  6 21  1  0  0  0  0
  6 30  1  0  0  0  0
  6 57  1  0  0  0  0
  7 23  1  0  0  0  0
  7 31  1  0  0  0  0
  7 61  1  0  0  0  0
  8 19  2  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  2  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 28  1  0  0  0  0
 23 27  2  0  0  0  0
 24 32  2  0  0  0  0
 24 33  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 36  2  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 33 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68051264

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
137
152
153
103
27
65
45
4
128
156
91
112
98
72
139
138
79
154
140
108
59
85
55
148
147
104
109
16
111
130
116
136
122
47
61
57
30
11
60
87
39
15
96
102
127
149
135
115
75
6
68
145
34
157
50
92
120
134
63
40
80
29
131
95
44
126
107
83
76
43
84
86
142
67
81
64
41
17
143
155
62
150
46
21
53
110
22
151
7
54
141
78
106
49
125
23
105
124
132
144
119
13
66
146
58
100
121
24
123
73
158
97
93
129
25
14
69
8
90
118
113
18
94
52
20
33
36
99
10
101
19
32
38
117
70
3
31
26
37
48
12
9
133
88
71
82
89
2
114
5
51
42
35
77
74
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.36
10 0.27
13 0.27
14 0.3
15 0.54
16 -0.06
17 0.03
18 -0.14
19 0.14
2 -0.57
20 -0.15
21 0.41
22 0.08
23 0.15
24 0.09
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.3
3 -0.81
30 0.55
31 0.1
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.08
4 -0.73
49 0.37
5 0.33
50 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.36
58 0.15
6 -0.9
61 0.4
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.6
8 -0.57
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
3 5 8 19 cation
5 3 9 10 11 12 rings
5 5 8 19 29 36 rings
6 1 6 18 21 22 30 rings
6 17 18 20 22 26 28 rings
6 24 31 32 33 34 35 rings
6 5 16 19 23 25 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
040E614000000001

> <PUBCHEM_MMFF94_ENERGY>
104.9747

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.271

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18342453730269923246
10029044 110 18409729548291966209
10280341 67 18340762723492415456
10533779 1 18413102879144537384
10533779 47 15140951825549971384
11135609 127 18341043038901958331
11181472 205 17986962856250243043
11421887 45 18058721559257337512
11456790 92 14129054820651174197
11578821 258 18412546514251836313
11607047 141 17677323893236365714
11607047 74 9438817492829743466
11621639 179 18338224982827795797
12522641 68 18201441436532563958
12758862 56 8430324493872267679
13530399 1 18200600186485116401
13782708 43 11315677275007260508
14400156 350 18272368638618000006
14675020 138 16298104276659715930
15347591 1 18410855469199495519
15350500 55 18407759248786269759
1577012 14 18412824686345689111
16993089 31 11239995643009185521
16994733 274 18260827116341873315
1754911 235 17703793626215300045
19302320 297 17530970210833949108
19304671 126 18343027653126808374
19315958 150 18334579018900606223
2026 5 9367356929073003069
20501277 180 18273215296461640617
20721686 146 18341617053191827180
21033648 29 17530686502627198191
212700 22 9943514195203942677
21298829 104 18408324410384143671
21585482 111 18410855490620727024
21792965 106 18263079929636523553
22149856 69 18113621162061597932
23576562 1 17202750627688397237
24771293 8 18114179761735322711
25269216 80 16988269998143377503
2851757 41 8862948298871557217
3918712 181 18270676580211249400
4403749 210 18336834177986320619
4516262 110 18342742927297164774
45270241 37 18339084783303134279
4561138 5 18191583056231668235
4760202 170 17775282794491058224
54039377 194 8646774391211766353
5937810 71 17989215820343295217
636775 8 9943534024249893673
6691757 9 15647053811770839995
6698420 124 17896046452074614411
9937071 3 8070028844317810997

> <PUBCHEM_SHAPE_MULTIPOLES>
699.24
37.05
4.66
1.32
68.13
0.32
0.02
-53.02
-1.26
-4.45
0.7
-0.78
-0.78
2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1538.658

> <PUBCHEM_SHAPE_VOLUME>
374.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$