92229
  -OEChem-09272321023D

 38 40  0     1  0  0  0  0  0999 V2000
    2.1921   -1.0787    0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    0.9855    0.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444    0.7704   -0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    2.2283   -0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284   -2.0759   -0.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -1.6091    0.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -2.8665   -0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    0.1650   -0.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3962    0.9698    0.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4928   -1.2861   -0.0402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0520    0.2403    0.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0881   -1.8714   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    0.9228    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -0.3002    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062    0.8048   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    2.0848    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -0.3418    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    2.0270   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    0.6678   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844   -0.5499   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1204    1.8817   -0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438   -1.7687   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561    0.2181   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    1.1858    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -1.3367    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    0.1888   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -2.8835    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -1.9685   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    0.2325   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    2.0606   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819   -2.0231   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -1.2183    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    3.0440    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    2.9569   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9298   -0.6879   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592    1.6299   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466    2.6039    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920    2.3662   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92229

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.28
11 0.56
12 0.28
13 0.08
14 -0.15
15 0.03
16 -0.15
17 0.08
18 -0.15
19 -0.17
2 -0.36
20 -0.14
21 0.14
22 0.71
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.68
5 -0.68
6 -0.23
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
6 1 8 9 10 11 12 rings
6 13 14 15 16 17 18 rings
6 6 15 17 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000168450000000B

> <PUBCHEM_MMFF94_ENERGY>
76.5954

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.979

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18413107251647681903
10835480 77 18341603828576630512
11045515 52 18260547818592425765
11089746 13 11747218004590303890
11796584 16 18340765949107624534
12670546 177 18333447633967131181
12788726 201 17843959235501401361
13167823 11 18411698798458195119
14790565 3 17835522618584196249
15196674 1 18411136939452769194
15352361 1 18412825789281228686
17492 89 18412266103967936118
17844677 252 18409454708464383341
17870717 6 18341338790534038311
18222031 100 15913322486017126888
18681886 176 18338795723840875048
200 152 18060136526792638792
20281475 54 18343305876891909689
20374829 77 18410851045049598195
20645477 70 18341896264715425846
20871999 31 18333726940459974483
21267235 1 18409172138676973403
221490 88 18338238270559077016
2215653 11 18201146677405563653
22393880 68 18334290938106211362
22950370 63 18341618161192902219
23379529 103 18272378559427990238
23402539 116 18260261962553179628
23557571 272 18410298033761289013
23559900 14 18412536605012717520
2871803 45 18408321090374605538
3004659 81 18335419024425577866
335352 9 18339640041301957093
4073 2 18113904891959481162
4214541 1 18409729534720735645
4280585 95 17477774472920778694
465052 167 17917433167713524511
4921388 177 16950573211455965091
5104073 3 18343017787491282592
5283173 99 18334852780042615909
542803 24 13406799908514663948
58051976 100 18409164377074821207
633830 44 16950568783044164281
67856867 119 18334288803982401000
77779 3 18410011048088212969
9709674 26 18334580191068092386

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
12.99
2.58
0.79
5.19
0.64
0
3.37
3.55
-1.27
0.2
0.06
-0.06
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.734

> <PUBCHEM_SHAPE_VOLUME>
224.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$