5318820
  -OEChem-05042414533D

 43 44  0     1  0  0  0  0  0999 V2000
    1.3793    0.5990   -0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -1.4109   -0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -1.0585   -0.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    1.4234    0.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -2.7848   -0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    3.0893    0.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    0.5838   -2.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884   -0.9974    2.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775    0.1997    0.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226   -0.6984    0.0522 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7799    0.8225   -0.0093 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7262   -1.3932   -0.5981 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4006    1.2591    0.4900 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4047   -0.8163   -0.0904 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1912    2.7615    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236   -1.0111   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -1.2082    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145   -0.4106   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -0.0030   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.8007    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -0.1982    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030    2.0036   -2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730    0.0495    3.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -1.0398    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    1.1624   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -1.3145   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    1.0106    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -1.0666    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    3.0640   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    3.3365    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552   -0.5913   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457    1.1333    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045   -2.8762    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    2.5670    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -1.6934    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -0.2598   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9676   -0.0521    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    2.4821   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    2.3203   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    2.3137   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -0.2395    4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    0.1944    3.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    0.9840    2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318820

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
15 0.28
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.08
22 0.28
23 0.28
3 -0.68
31 0.4
32 0.4
33 0.4
34 0.4
35 0.15
36 0.15
37 0.45
4 -0.68
5 -0.68
6 -0.68
7 -0.36
8 -0.36
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
005128A400000001

> <PUBCHEM_MMFF94_ENERGY>
91.8437

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.189

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749105621250265219
11640471 11 17346330335345192091
12236239 1 17275387603348836807
12507557 5 18343301504409447899
12633257 1 18264512704581586915
13134695 92 18341892961785147174
13402501 40 18261662706123669213
13583140 156 18407760352324508503
14790565 3 17980489176615839056
15081414 286 18271809060160930660
15295992 7 18333449824822562013
15653759 3 17675923226505697510
17349148 13 17275381018916059038
17357779 13 18342172216163915844
17980427 23 16630524059718121776
1813 80 17558008147022991966
18186145 218 18272082803352262766
18219364 16 18337951306672255521
19049666 15 18040993982224475775
192875 21 16988554736451076681
20511986 3 17275101695754822393
20554085 129 16951945316484814957
20600515 1 16588298380398852268
20645477 70 18272649026598368870
21033648 29 18260821600976065485
21792961 116 18187373074170809254
221357 26 18268411474319745557
23175994 123 18338526252611818014
23402539 116 15410885254251775647
23503958 8 15936406779586062416
23557571 272 17458351805551189606
23559900 14 17386285360097776526
23598288 3 16702314425423301515
23598291 2 17346602941383501606
2838139 119 17984141462248591553
3268164 11 14692566607218248281
3472631 163 15123520185335295483
350125 39 17836928167731640982
4409770 3 15107796859752342951
474 4 18201440345551711090
57100710 210 14117504429062411085
602551 16 16515406291421651282
6049 1 18113626719622424295
633830 44 17560819700922745830
7615 1 17203326697775053115
90127 26 18113617902397444164

> <PUBCHEM_SHAPE_MULTIPOLES>
420.51
9.54
2.42
2.11
3.12
1.39
1.2
0.86
-0.17
1.52
-0.01
-3.4
0.21
2.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.887

> <PUBCHEM_SHAPE_VOLUME>
237.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$