19791935
  -OEChem-04262409263D

 53 56  0     0  0  0  0  0  0999 V2000
   -1.8093    0.3839   -0.2901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -0.2128   -0.5095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132    1.4612   -0.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.5861    1.5239 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    1.9525   -0.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    2.7863    1.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992    3.0468   -0.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    3.9536    0.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8780   -1.4658    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4082   -0.8446   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9152   -2.5618    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -1.0572   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788   -0.9625   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -1.2316   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -1.3232   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    0.2133   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -1.2995    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.9009   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.3871    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -0.9886   -1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    0.7594   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -0.2015    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3563   -3.2111    1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251   -2.5738   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    2.0868   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -0.3298    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    2.3822   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112   -2.7020   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    1.1063    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1005   -1.5801    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338    3.1155    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3050   -0.6891    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0186   -1.8864    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2593   -0.4008   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9973   -1.6211   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7902   -2.1396   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4969   -3.3312   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -1.3364   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -1.6257    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -1.4199    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -0.7089   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445   -1.5763    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -0.8638   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431    1.1238   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8073   -2.4743    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5082   -3.6730    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0990   -3.9903    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -3.4610   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348    0.5340    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    3.3951    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760   -3.6754   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1797   -1.6801    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    3.4581    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  1 44  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  2  0  0  0  0
  3 16  2  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  2  0  0  0  0
  5  7  2  0  0  0  0
  5 29  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 23  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  2  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 31  1  0  0  0  0
 26 30  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19791935

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
8
97
94
105
102
100
75
40
60
30
87
78
45
34
85
76
62
103
22
86
52
6
83
69
77
56
74
3
21
59
35
98
47
13
72
65
66
42
104
57
51
93
107
20
54
9
16
80
79
84
70
82
15
28
90
106
99
5
63
11
32
29
89
33
4
18
43
55
67
46
92
73
2
71
14
39
49
96
31
48
88
58
68
81
19
44
17
12
7
36
10
101
64
27
41
50
24
91
37
53
23
26
25
95
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.87
10 0.14
12 -0.14
13 0.51
16 0.48
17 -0.15
18 -0.15
19 -0.15
2 -0.62
20 -0.15
21 0.41
22 0.05
24 -0.15
25 0.07
26 -0.15
27 0.16
28 -0.15
29 0.46
3 -0.62
30 -0.15
31 0.48
4 -0.71
40 0.15
41 0.15
42 0.15
43 0.15
44 0.4
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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 23 hydrophobe
1 8 acceptor
3 1 2 21 cation
3 2 3 16 cation
3 4 5 29 cation
5 4 5 6 7 29 rings
6 12 14 17 18 19 20 rings
6 15 22 24 26 28 30 rings
6 2 3 16 21 25 27 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>
012E003F00000001

> <PUBCHEM_MMFF94_ENERGY>
81.8901

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.885

> <PUBCHEM_SHAPE_FINGERPRINT>
12107698 1 18341045216655650980
12166972 35 17967817141062955476
13560911 43 18341889697826780800
13692114 37 17968094273949705482
14849402 71 18409169922527064084
14933364 13 18341892948636734950
150020 25 18260541230655224183
15183329 4 7997976777828862479
16067689 302 18338802333605437999
17844677 252 18341897346429973487
19611394 137 18336270154100612531
20721686 56 18409167731291708001
21197605 99 18412262874268125772
21315763 129 18341329990056475340
22149856 69 18343029904395832225
23569943 247 17244976039807657778
249057 3 18273209799309573078
335507 130 18273210924190077983
392239 28 18339088090337820065
4073 2 18187368740237915514
4144715 1 17982739575488522124
439807 62 18341894069823912697
4625314 4 18410009915177027279
484989 97 18413109446402045370

> <PUBCHEM_SHAPE_MULTIPOLES>
598.12
22.52
4.02
1.09
21.75
2.53
-0.07
-15.22
-4.07
2.66
-0.98
0.22
-0.28
2.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1299.167

> <PUBCHEM_SHAPE_VOLUME>
321.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$