64949
  -OEChem-04172423383D

 43 44  0     0  0  0  0  0  0999 V2000
    1.4605   -2.5146    0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -2.5248   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    3.4911    0.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    3.5486   -0.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    2.4994   -1.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    2.6110    1.2112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -4.1903   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -3.3383   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -3.3423    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.3170    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -1.3064   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -0.2331    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -0.2407   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -1.1994   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611   -1.1500    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    1.1115    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016    1.1641   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    0.9854    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638    0.9988   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691    0.0191   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503    0.0897    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    2.3817   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    2.4564    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -4.8267   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -4.8422    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -2.7503   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -3.9963   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -3.9978    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -2.7556    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -0.3281    2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213   -0.3662   -2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705   -2.0325   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -1.9681    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    1.8018    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363    1.7998   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412    0.0816   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033    0.1827    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    3.4879    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    4.3695    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974    3.5173   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    4.4429   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    3.4600   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377    3.5819    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 22  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 23  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 22  2  0  0  0  0
  5 42  1  0  0  0  0
  6 23  2  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  2  0  0  0  0
 14 32  1  0  0  0  0
 15 21  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64949

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
17
9
23
22
44
3
43
28
2
48
60
21
12
5
37
15
36
38
34
18
32
25
49
46
51
41
6
53
59
20
50
55
31
47
14
40
57
19
54
7
56
16
13
58
24
39
35
52
33
10
26
29
45
30
27
11
8
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.09
17 0.09
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.41
23 0.41
3 -0.85
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.85
40 0.4
41 0.4
42 0.4
43 0.4
5 -0.85
6 -0.85
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
3 3 5 22 cation
3 4 6 23 cation
6 10 12 14 16 18 20 rings
6 11 13 15 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000FDB500000001

> <PUBCHEM_MMFF94_ENERGY>
83.2906

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.832

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18119515776820824022
10670039 82 18046910656774128332
10764073 3 11775210282497370631
10871710 139 18268145534418916719
10937287 8 18410289224535315063
11059048 146 18341337720792198000
11211813 163 18263943180072751460
11720765 8 17630058057653720084
12100795 323 18188200988476580869
12156800 1 16115780140432494379
12173636 292 18411414055285665943
12633257 1 18190446182572080730
12788726 201 18124576829249697767
128993 33 18410567388097950475
14123250 116 18338508771894398103
14251764 75 18341624689364623849
14713325 29 17903363946222245650
151778 21 18338238137520735073
15322535 138 18339065099151375512
15961568 22 16683153575362054120
16992727 255 18191609488245832580
17974551 9 15073083237353118533
18785283 64 18121220879248623739
20465049 17 18126019177598138287
20621476 13 18048868607283042541
21315764 21 17980191990221115497
21475661 188 17758110398512956685
21860390 5 17552348883101322607
21864079 5 18410569587105076459
469060 322 17098900761273839643
474 4 18124305013817615079
5048184 11 18411417327755417572
5283173 99 18125725840940017064
54672768 99 18338516322584022032
6287921 2 18261403294440800708
7808743 9 18265899236204999872

> <PUBCHEM_SHAPE_MULTIPOLES>
441.67
9.25
5.26
1.22
0.54
1.62
0
-11.02
0.05
-0.23
-0.01
-0.02
-0.27
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
933.795

> <PUBCHEM_SHAPE_VOLUME>
247.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$