6437384
  -OEChem-04242404223D

 51 52  0     1  0  0  0  0  0999 V2000
    0.1731   -0.8668   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792    0.4421    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -1.9871    0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -0.0420    1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -2.7787   -1.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    2.2105    1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804   -2.7337    0.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2091   -0.0395    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    3.0383    1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    2.7013   -2.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.0266   -1.0940 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2217   -0.7742   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -1.0339   -0.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5681    0.2627    0.3044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2164   -0.5668   -0.3850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0015   -1.8518   -0.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3176    0.9854    0.8245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5069   -1.5871   -0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3379    1.2129   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403   -0.3943    0.8063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9572    0.8074    0.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1899    1.9719    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454    2.4127   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799   -3.2159   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938   -0.7132    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    2.5665   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239    0.1860   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -1.6919   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229   -0.1534   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -1.4673   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142    0.9455   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -0.2219   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -2.3160    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    0.4018    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -1.4370   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7093   -0.6758    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    1.1634   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524    1.6965    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230    2.3285    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    3.3095   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -2.3843   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    1.9881    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8394   -2.9040    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3327    0.2254   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -3.9894    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -3.5082   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -3.1914   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318   -0.6220    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255   -0.2635    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4113   -1.7823    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.7208    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 41  1  0  0  0  0
  6 17  1  0  0  0  0
  6 42  1  0  0  0  0
  7 18  1  0  0  0  0
  7 43  1  0  0  0  0
  8 20  1  0  0  0  0
  8 44  1  0  0  0  0
  9 22  1  0  0  0  0
  9 51  1  0  0  0  0
 10 26  3  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6437384

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.56
11 0.42
13 0.28
14 0.28
15 0.56
16 0.28
17 0.42
18 0.28
19 -0.28
2 -0.56
20 0.28
21 0.28
22 0.28
23 -0.09
24 0.28
25 0.28
26 0.49
3 -0.56
4 -0.56
40 0.15
41 0.4
42 0.4
43 0.4
44 0.4
5 -0.68
51 0.4
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 11 12 13 14 17 19 rings
6 2 15 16 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00623A0800000024

> <PUBCHEM_MMFF94_ENERGY>
78.2824

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18059290959522330553
12166972 35 18191295186570353463
12251169 10 18272086106456127306
12553582 1 18187372029670693710
12633257 1 18272083894632541768
12892183 10 18273211989225376930
13009979 54 18337122266278346985
13140716 1 18196371639559979771
13692114 37 17322934661196141285
13965767 371 17833849178607278049
14178342 30 18411983559275012034
14223421 5 18272370896899651232
14790565 3 18340210799653784192
17492 89 18339369676878548979
1813 80 17458914743094267750
20691752 17 17969236572061639176
20715895 44 18339645539081771721
20739085 24 18188490297837382676
21033648 29 16988552464587555042
21756936 100 16627413683421607264
2255824 54 17971768914712295870
23419403 2 17981572121900308373
23559900 14 17773898448562191463
4409770 3 17467069652806159221
5104073 3 18269843175892574339
6992083 37 18335713714900724229
7097593 13 18411986823318307747

> <PUBCHEM_SHAPE_MULTIPOLES>
477.26
8.76
3.53
1.58
0.45
0.04
-0.62
-3.26
4.54
-1.3
-0.79
0.3
1.18
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
979.741

> <PUBCHEM_SHAPE_VOLUME>
268.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$