44622865
  -OEChem-04252403273D

 57 60  0     0  0  0  0  0  0999 V2000
    2.9062   -0.4864   -1.3088 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016   -0.3073   -1.9597 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8106   -2.2132    1.8049 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    4.1905    0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.5874    0.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -2.1219    0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -0.9890   -0.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5048    0.0168    0.8409 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857   -0.8365    0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    2.2301    1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.5071   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    0.3450    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510    3.2615    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    3.5247   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003   -0.8361    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.2940   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -0.8432    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -0.9531   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -2.0327    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3275    0.1919   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877   -0.1606   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -0.5695   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3183   -0.6389   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647   -0.8355    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345   -0.5680   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8172   -0.3017    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6721   -0.9556   -1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4428   -0.7869   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870   -1.1154    1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4835   -0.4886   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6134   -0.1091    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948    2.7233    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    1.4950    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    1.9615   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    3.0292   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    2.7822    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    3.8233    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    4.2813   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.0488   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    1.2241   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -0.1231    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -1.8245    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -2.9896    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9560   -1.9096   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736    0.8286    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755    0.7849   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7084   -0.7670   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1254   -1.3334   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4997   -1.0308   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862   -0.2586    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212   -1.2860    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0740   -0.5986   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7468    0.4769   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922   -1.2815   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4243    0.6057    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9875    0.2795    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0398   -1.0617    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 44  1  0  0  0  0
  8 21  1  0  0  0  0
  8 26  2  0  0  0  0
  9 22  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44622865

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.29
10 0.37
11 0.37
12 0.1
13 0.28
14 0.28
15 -0.14
16 -0.15
17 0.37
18 0.41
19 0.16
2 -0.08
20 0.51
21 0.17
22 0.43
23 -0.15
24 0.05
25 -0.14
26 0.17
27 -0.15
28 -0.15
29 0.52
3 -0.34
30 0.18
31 0.14
4 -0.56
40 0.15
43 0.15
44 0.4
47 0.15
48 0.15
49 0.15
5 -0.84
6 -0.62
7 -0.87
8 -0.62
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 5 cation
1 7 donor
1 8 acceptor
1 9 acceptor
3 6 7 18 cation
5 2 9 22 24 25 rings
6 4 5 10 11 13 14 rings
6 6 12 15 16 18 19 rings
6 8 21 23 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02A8E41100000001

> <PUBCHEM_MMFF94_ENERGY>
86.977

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18123751126071368415
10076449 9 18334016085773873252
102385 1 17762338411089051566
10670039 82 17385437701341828765
11456790 92 18334582326088857993
12539765 74 13973970917044970460
12741549 16 16916784055736225130
12788726 201 18334018251428855394
13540713 4 18047757288906123635
13835254 42 18057892346841897264
14068700 675 18131353003178636553
14117953 113 18273224101534468182
14170010 4 18342454880677807681
14849402 71 18341055219898734337
14937079 2 18410574032718559464
15183329 4 18407761443308979423
15439362 3 18120654892753876164
15849732 13 17275103933701633399
16090146 7 17560537182554240783
18365409 1 16629952347915671967
18681886 176 17988917890945946379
21049683 271 18187366531959729901
21304303 172 17988653951782888848
21792961 116 17968096387173093906
22311459 1 18411419505646909991
23559900 14 18269834383772635337
24771293 8 18060412543134805312
24771750 20 18118134794579760108
24893992 56 18334858351211330379
249057 3 18343020025612796655
3178227 256 18335711541900499859
335352 9 18410576214334781031
4112364 45 15194989609630471728
5219985 9 18412261727285095344
57527293 21 17702358790128208738
6081469 158 17775574100747506102
6086070 43 18335707199440748123
6371380 46 18260830440472779443
9862260 156 18259703406356525140
9962374 69 18342170120726329687

> <PUBCHEM_SHAPE_MULTIPOLES>
607.62
26.43
2.93
1.62
20.24
4.44
-0.18
-14.78
-2.01
-3.06
-0.36
-0.74
-0.05
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1264.823

> <PUBCHEM_SHAPE_VOLUME>
348.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$