66878822
  -OEChem-04232402563D

 45 46  0     0  0  0  0  0  0999 V2000
    2.0269    2.7997   -0.8163 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    0.3646   -0.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -3.2141    0.3506 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    1.1344    0.5490 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    3.3048   -0.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -0.9490    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -1.9097   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414    0.6185   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    1.2788   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    2.4256    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    1.2947    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -4.1341   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    2.2980    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    1.3400    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710   -5.4987    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    1.3719   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    0.2943    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972   -0.6876   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    0.3583   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -0.7194    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0292   -1.7710   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   -1.3529    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -0.8273    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -2.0090   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -1.5024   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682   -0.3378   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    1.1929   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033   -3.1144    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    3.3971    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    2.4479    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0922    1.4444   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    0.6835    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813    2.2712    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -3.7411   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -4.2580   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    2.1816   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    0.2551    2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -5.9418    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -5.4312    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -6.1795   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356    0.3934   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493   -1.5301    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -2.5805   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763   -2.1813    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -1.3941   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66878822

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 0.32
12 0.27
13 0.34
14 -0.14
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.82
20 -0.15
21 0.14
28 0.36
3 -0.9
36 0.15
37 0.15
4 -0.57
41 0.15
42 0.15
5 -0.51
6 0.37
7 0.27
8 0.37
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 cation
1 3 donor
3 2 4 9 cation
3 4 5 13 cation
5 1 4 5 9 13 rings
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
03FC7D6600000001

> <PUBCHEM_MMFF94_ENERGY>
33.3785

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.686

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18123747823262142508
12553582 1 18192724336241654546
12839892 36 18266162951993069522
13122387 1 18268149760392805823
14251757 5 17977405033429623654
14787075 74 17845935255565594296
14844126 61 16532854093767470434
14863182 85 18336560360449923444
14916288 52 17618508679313676974
15110567 62 18267302213427488647
17138139 8 17484220213534726111
18681886 176 18262514914093898664
19930381 70 18409728418435907867
200 152 18341332292317610617
20028762 73 18272368668571845350
20645477 70 18189611816846025529
20775530 9 17910952444226584083
21285901 2 17749938965338944933
23559900 14 18050557444495430674
238 59 18190174766577582499
4280585 95 17758389678656091994
46194498 28 17749670796160458669
463206 1 18126841836240565119
474229 33 18409729586793236184

> <PUBCHEM_SHAPE_MULTIPOLES>
416.1
8.86
5.61
1.06
2.59
9.54
0.03
-0.17
-1.49
-3.5
-0.21
0.7
-0.22
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.757

> <PUBCHEM_SHAPE_VOLUME>
248.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$