2798
  -OEChem-04262406463D

 60 60  0     0  0  0  0  0  0999 V2000
    8.6902   -1.2004    0.6431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    1.6814    0.1238 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2092    0.4113    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342    1.6122    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    1.9838   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    2.8574    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820    0.4846    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387    0.5072   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004   -0.7896    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    3.2640   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    2.5875    2.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    0.4326    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528   -0.6763   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -0.6447   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7194   -1.9763    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270   -0.7847   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1620   -1.8776   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9170   -3.1788   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849   -0.0269   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184   -1.6709    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341   -0.1552   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676   -1.7993    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254   -1.0414    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -0.3909   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591    0.1415    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    2.5927    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246    1.3243    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    1.1238   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    2.1737   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    3.7586    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    3.0371    0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939    1.2758    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    0.7077   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -0.4775   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679    0.6641   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784   -1.0324    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -1.6239   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    4.1582   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    3.2108   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    3.4570   -2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641    1.7191    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    2.5154    2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    3.4425    2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.2365    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    1.4080   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749   -0.4390   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447    0.1510    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -0.4278   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -1.6138   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133   -2.8054   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7131   -2.2042    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6807   -1.0662    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1731   -1.6335   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4418   -4.0044   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9462   -3.0855   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9512   -3.4373    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    0.6684   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -2.2649    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695    0.4420   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -2.4934    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 21  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  2  0  0  0  0
 20 58  1  0  0  0  0
 21 23  2  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 60  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
2798

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
14 0.14
16 -0.14
19 -0.15
2 -1.01
20 -0.15
21 -0.15
22 -0.15
23 0.18
3 0.5
4 0.5
5 0.5
57 0.15
58 0.15
59 0.15
6 0.5
60 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 18 hydrophobe
1 2 cation
5 7 9 13 15 17 hydrophobe
6 16 19 20 21 22 23 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>
00000AEE00000003

> <PUBCHEM_MMFF94_ENERGY>
57.1836

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12031792478978986671
106641 1 17988639714651669354
10753850 27 18408884057903417859
11297750 10 18341321276180567161
13073987 5 17845654721391825646
13631057 29 18409728435003314955
13673619 4 18131630097367391441
14068700 675 18412830200751140817
14150022 121 16917077620613292473
15183329 4 15213013843271961343
15461852 350 18114185186442417878
15690457 1 18334855022221409034
20771845 65 18340490075375449185
21095123 293 11959732689696410522
21130935 74 18198623225754487098
21315759 148 17346044347001438220
21360443 89 18411412926047214922
21585482 111 9870932159805538267
22224240 67 13614243681407331357
23389318 12 18187090576775227734
23524908 199 12685356445382884042
23569917 315 18339928100754520742
2838139 119 10809346676266952707
474113 269 15213563574334028202
5219985 9 18411421730851114081
59682541 35 17846774127118440346
59682541 52 14201382868457886834
5969126 39 17968096387231331189
77188 2 18271809077341320065

> <PUBCHEM_SHAPE_MULTIPOLES>
470.22
25.74
3.39
1.33
3.7
1.46
-0.26
-31.94
-0.18
6.43
-0.16
-0.07
1.17
-1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.937

> <PUBCHEM_SHAPE_VOLUME>
290

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$