4480714
  -OEChem-03252311523D

 44 46  0     1  0  0  0  0  0999 V2000
    2.0522   -1.9078    2.2618 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7417   -3.5694    1.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    1.8351   -0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764    3.3752   -0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272   -1.8607   -2.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210    0.4184   -2.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986    2.9266    1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    3.2885    1.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -0.7892   -0.2944 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.5076    0.4882    0.5244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -2.2025   -0.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4950   -2.1922   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150   -0.7343   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    0.0426   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -0.3637   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -0.1478   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    1.4223   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -1.5982    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445   -0.8288   -0.0874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9962   -0.7477    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -2.5974    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -1.2505   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    1.2409   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859    2.0194   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186    0.6443    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332    1.1744    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428   -0.6562   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    2.5705    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -2.8420   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045   -2.6892   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -2.6701    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658    0.6984   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -2.5028   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998   -1.9378    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681   -0.7546   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321    2.0380   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4126   -1.3725    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -2.2952   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3776    0.9918    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    1.2456    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488    2.7957   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802    3.7507   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571   -1.7691   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901    3.8585    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  2  0  0  0  0
  3 23  1  0  0  0  0
  3 41  1  0  0  0  0
  4 24  1  0  0  0  0
  4 42  1  0  0  0  0
  5 27  1  0  0  0  0
  5 43  1  0  0  0  0
  6 27  2  0  0  0  0
  7 28  1  0  0  0  0
  7 44  1  0  0  0  0
  8 28  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 19  1  0  0  0  0
 10 26  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 22  1  0  0  0  0
 15 32  1  0  0  0  0
 16 23  1  0  0  0  0
 16 35  1  0  0  0  0
 17 24  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 27  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  3  0  0  0
 20 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  2   1  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
4480714

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
1
12
6
11
8
2
9
5
3
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.9
10 -0.87
11 0.24
12 0.14
13 -0.14
14 0.3
15 0.33
16 -0.15
17 -0.15
18 0.14
19 0.43
2 -0.9
20 -0.14
21 0.91
22 -0.14
23 0.08
24 0.08
25 -0.15
26 0.11
27 0.66
28 0.71
3 -0.53
32 0.06
35 0.15
36 0.15
38 0.15
39 0.4
4 -0.53
40 0.15
41 0.45
42 0.45
43 0.5
44 0.5
5 -0.65
6 -0.57
7 -0.65
8 -0.57
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 1 2 21 anion
3 5 6 27 anion
3 7 8 28 anion
5 9 11 12 13 14 rings
6 10 18 19 20 25 26 rings
6 13 14 16 17 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
00445ECA00000007

> <PUBCHEM_MMFF94_ENERGY>
82.7347

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18343584053117420103
10670039 82 18342184388301998116
12107183 9 17836089970213814882
12788726 201 18130499774266764515
13631057 29 18192147325114906607
14739800 52 18271789255923700872
15289351 153 18271239522286976848
17809404 112 16225765182038341747
20511986 3 18341322306544910813
21033648 144 18186802465610022375
21033648 29 16588309333056008365
21709351 56 18339925905123022342
21864079 5 18341058397904884347
245318 6 17680448915657047540
24771293 8 18268419154502349626
25147074 1 18341607058723541075
268830 7 18263363603588113817
2838139 119 18272375308485445204
335352 9 18335986463453020532
392239 28 18190198951470037123
474 4 18260269689563121034
5104073 3 18187654569788692730
5895379 119 18127972997255342930
6328613 192 18043543913932397876
633830 44 18338525144325970630
6371009 1 18337944705803984868
7495541 125 15626218056990640990

> <PUBCHEM_SHAPE_MULTIPOLES>
519.31
13.11
3.68
1.48
0.67
1.14
-0.06
6.24
-3.82
0.79
1.48
-1.79
-0.39
-3.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1135.914

> <PUBCHEM_SHAPE_VOLUME>
280.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$