67751600
  -OEChem-04232407473D

 53 56  0     0  0  0  0  0  0999 V2000
   -2.9227    1.7886    1.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036   -0.5050    0.5579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -1.2916   -1.1109 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943   -1.3576    2.2345 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -1.6684   -0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -2.4495    1.8211 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524   -2.6734    0.4997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4135    3.4329   -0.9016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    1.5007    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -3.0731   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -2.8644   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    1.5708    2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    1.3757    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    0.2959    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    0.3584    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239   -4.5108   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    2.5807    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    2.5180    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -1.4590   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    1.3492   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    0.7402    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -4.7356   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   -0.9009    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    1.0441   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    1.8073    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    0.8659   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893   -0.0223   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979    1.7820   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507    0.8406   -2.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    1.2987   -1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    2.3617   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702   -2.3794   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -2.8375   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640   -3.0645    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -3.5746   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    2.4117    2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.6816    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.4823    2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -4.7390    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -5.2088   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    3.4802    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    3.3706   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781    2.7381    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -4.5490   -2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -5.7689   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722   -4.0726   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064    2.1867    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.5052   -2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793    0.1045   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    2.1383   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    0.4640   -3.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541    1.2788   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -3.0702    2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  1 43  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  2  0  0  0  0
  3 19  2  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  2  0  0  0  0
  5  7  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 53  1  0  0  0  0
  8 31  3  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 19  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 38  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 31  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67751600

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.87
11 0.14
12 0.51
14 0.05
15 -0.15
17 -0.15
18 -0.15
19 0.48
2 -0.62
21 0.41
23 0.46
24 0.07
25 -0.15
26 -0.15
27 0.16
28 -0.15
29 -0.15
3 -0.62
30 -0.15
31 0.48
38 0.15
4 -0.71
41 0.15
42 0.15
43 0.4
47 0.15
48 0.15
49 0.15
5 -0.23
50 0.15
51 0.15
52 0.15
53 0.27
6 0.57
7 -0.42
8 -0.56
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 22 hydrophobe
1 8 acceptor
3 1 2 21 cation
3 2 3 19 cation
3 4 5 23 cation
5 4 5 6 7 23 rings
6 2 3 19 21 24 27 rings
6 20 25 26 28 29 30 rings
6 9 13 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0409CEB000000001

> <PUBCHEM_MMFF94_ENERGY>
80.3916

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18123751946378635721
11093857 51 18128529367092838182
11578080 2 15719978864115653890
11828532 37 17330840630346110231
12035759 4 18339931506066175322
12553582 1 18130793399294233195
12788726 201 17988368061843646225
14117953 113 17979345370214100015
14251757 5 18197785602960444431
14931854 50 18340761637392957223
17627616 140 18412270501566132719
19309040 13 17169297921150202917
19319366 153 18040709294454421130
20511986 3 18260813904769341144
22393880 68 18340485667989657233
23559900 14 18127402346315153363
2838139 119 16009309928632181460
3004659 81 18262792948004544808
5265222 85 18340491170565437213

> <PUBCHEM_SHAPE_MULTIPOLES>
598.12
11.94
4.99
1.92
0.78
6.21
-0.08
-6.53
6.56
-3.48
0.89
1.59
-0.09
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1299.396

> <PUBCHEM_SHAPE_VOLUME>
319.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$