40021151
  -OEChem-04232401313D

 57 60  0     0  0  0  0  0  0999 V2000
    2.0664    0.1695    0.0330 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484    1.2144    0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2327    0.1144    1.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256    2.5548    2.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    3.2016   -1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6233   -1.5795   -0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -1.0426    0.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855    1.1370   -0.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3411   -3.1688   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1590   -3.5846   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7105   -2.2026    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3590   -2.2959   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9653   -0.4542    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582    0.0603   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319    1.5360   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    2.2068    0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    1.1852   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    2.1759   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423    2.5265    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    1.5053   -1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223    2.5095   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    1.7325   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -1.3264    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468   -2.6396    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168    0.0918   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021   -0.2781    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.1296   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163   -2.9045    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -3.7812    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716   -0.5430    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.8562    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    1.6063    3.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0843   -2.6461   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8323   -4.0142    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5662   -4.3445   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4598   -3.9912   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2717   -2.7308    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4113   -1.4497    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7237   -1.6766   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898   -2.4794   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662    0.3137   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -0.7315   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184    0.6847   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    3.0507    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    1.2304   -2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    3.4896   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -1.8059    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975    0.7532    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898   -3.9215    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   -3.8979    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6144   -3.6253   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133   -4.7281   -0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7824    0.2715    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5949   -2.0624    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    2.0254    3.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    1.4117    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    0.6722    2.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 27  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 47  1  0  0  0  0
  8 25  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 48  1  0  0  0  0
 28 31  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
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40021151

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.24
11 0.3
12 0.3
13 0.57
14 0.34
15 0.08
16 0.08
17 -0.15
18 0.03
19 -0.15
2 -0.36
20 -0.15
21 -0.18
22 0.12
23 0.1
24 -0.14
25 0.64
26 -0.15
27 0.77
28 -0.15
29 0.14
3 -0.57
30 -0.15
31 -0.15
32 0.28
4 -0.36
43 0.15
44 0.15
45 0.15
46 0.15
47 0.4
48 0.15
49 0.15
5 -0.57
53 0.15
54 0.15
6 -0.66
7 -0.55
8 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0262AC9F00000001

> <PUBCHEM_MMFF94_ENERGY>
106.2617

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.801

> <PUBCHEM_SHAPE_FINGERPRINT>
10100884 174 18409726283563284338
10258705 36 17913780406263381062
10280341 67 8141798340539971846
11135609 99 18410572924669381254
11497681 19 18334856125864019508
117089 54 18408326579274712071
1200032 147 11384116345353336956
12895837 130 8574419937956622019
13512321 179 12966831499799149298
1361 4 18191025797447198511
13782708 43 17967250884016188940
13944108 23 9007070062837132022
14068700 675 18272091630153582449
14671636 106 18412261740655151078
15064981 113 14273725231675550402
15347591 1 18409728465179999101
15361156 5 17531822229224081524
15475509 35 18272083954477435473
15510800 12 17894639174914797947
16992727 255 8214138573195133654
16992779 147 16772085155687664824
16993427 108 18130220558363457539
19315092 285 18343304777359728832
19438510 23 11671779377304211525
19841028 212 18335136513902663746
20028762 73 18410575067800403014
2026 5 18187361004379290867
208703 8 18336256912231070455
21033648 29 15051459258229379921
21130935 74 18269553846016641194
21197605 99 18411980240114904230
21585483 132 18260819414980760691
21774942 28 8142076560310759802
21987483 16 17985544696265901497
23389318 12 17967540082303804126
23522609 53 18050884210357068917
23559900 14 15864368955779152060
23569943 247 18340208613848182139
24983565 74 18117547436744881850
25025965 108 17680133089911822474
3383291 50 18260828206641652754
3504750 166 18267307517147967225
406291 66 18409446994381535295
4173938 188 18341040875382796906
439807 62 18337673131190394319
4461854 278 18060700611156374430
44880568 143 16588295108035076589
474113 269 18342165710005848655
4756088 132 17541087676320570610
5385378 56 12535343472999755932
54039377 194 18409728469595447862
5718773 13 18334856121268215661
57303763 176 8430052971020284782
57527295 17 16878491320282193008
5874358 3 17168969103445230050
5937810 71 10737284619911284359
6691757 9 16343408570976646485
9555976 147 17987811713313143417
96874 4 18341048609980638191
9896288 288 17845378743635799929
9962374 69 18333450963205121288

> <PUBCHEM_SHAPE_MULTIPOLES>
623.97
27.26
4.68
1.56
1.13
2.44
-0.85
36.36
-2.33
-1.44
0.66
-2.1
-1.1
-3.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1331.112

> <PUBCHEM_SHAPE_VOLUME>
349.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$