5320618
  -OEChem-09042105443D

 42 44  0     0  0  0  0  0  0999 V2000
   -2.7615    2.0644   -1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -1.9038   -1.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -2.7216    0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948    0.2928    0.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -2.5515    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -1.7671   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -1.9029    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -0.2981   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -0.4230    1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    1.4665   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    2.0408    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    2.8108   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    3.3501    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    1.3248   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    2.7240   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260    0.4529   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -0.8961   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    0.8643    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566   -1.3631    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -0.5069    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -3.0574   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -2.5877    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -3.5857    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256   -1.8473   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259   -2.2020   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -2.4318    2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -2.0003    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    0.2508   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9109   -0.1938    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -0.3094    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.0008    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    1.9337    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    3.0461   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    3.3421    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885    4.4326    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    3.2034    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038    2.8501   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.8042   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    1.5620    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -0.8789    2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -3.6210   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -3.6938   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5320618

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
24
58
19
22
34
59
103
45
52
65
21
5
35
26
32
72
60
8
74
42
100
84
3
44
88
68
76
17
99
31
96
51
50
40
71
10
87
39
2
69
75
56
86
66
29
92
102
25
80
23
57
73
98
9
33
90
97
91
18
67
47
4
82
94
101
28
11
85
38
41
15
48
61
77
54
49
62
81
14
63
93
7
70
43
78
46
83
20
64
36
89
30
53
12
37
16
6
55
95
13
79

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.62
11 -0.14
12 0.14
13 0.14
14 -0.14
15 -0.29
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.56
3 -0.36
32 0.15
37 0.15
38 0.15
39 0.15
4 -0.66
40 0.15
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 2 3 17 19 21 rings
6 14 16 17 18 19 20 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00512FAA00000001

> <PUBCHEM_MMFF94_ENERGY>
39.4494

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18262522614267964967
10616163 171 18265616661637630977
12156800 1 7990103501158171159
12506688 2 18412546517665458753
12553582 1 18337687381084981705
12633257 1 18408324384545683649
12712778 12 17183626490559631754
128993 33 9511454520181803419
13122387 1 17112976258271701331
1420 336 18193000317997398065
14223421 5 18336829783342427357
14251705 54 18411419531110258409
14251740 79 15823006062449389062
14251757 17 18189874484366403005
14251757 5 17261340011017774302
14848160 33 18263360446703002243
14916288 52 18267028262536667711
15475509 84 16892845806008895722
15635459 17 18263931106127773739
17138139 8 16117949605928772271
19930381 70 18337952393790079043
20397935 3 18191042122322264422
20645477 70 18265329702203993693
21285901 2 17824525586803042669
21315764 371 16557335166841425311
23184049 29 18336829671689036856
23559900 14 18410851053502291589
238 59 18122621923028245859
3797600 57 17273426194684354281
463206 1 17190661698798651711
5309563 4 17687193397496509771
9709674 26 18409164407255675607

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
7.27
4.21
1.28
4.95
0.41
-0.06
-3.02
-0.47
-1.49
0.54
-0.09
-0.41
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
866.128

> <PUBCHEM_SHAPE_VOLUME>
227.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$