146152629
  -OEChem-06142410153D

 47 49  0     0  0  0  0  0  0999 V2000
   -0.5258   -3.0922   -1.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284   -0.8250    1.8683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -0.3190    1.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -0.8685   -0.9830 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -0.1788    0.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    1.7127   -0.5467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    0.7713   -0.8432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618   -0.3025    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -1.2849   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    0.9914    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386   -0.9144   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705    0.8498    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    1.4475   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954    1.7600    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    1.1303    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -1.6620   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   -0.3629   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893   -1.9626   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028    1.9255   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8241    2.0861    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -1.1792    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -2.6457    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5320    2.1382   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -2.4043    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0762    3.1891   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -2.2868   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -1.3600   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223    1.3877   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    1.7461    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    0.0707   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -1.6476   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975    0.4528    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924    0.1267   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    0.0172   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603    0.3616   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    1.4692    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    2.8481    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    3.0000   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397    1.7372   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    1.3994   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    3.1773    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307    1.7278    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428    1.8334    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344   -0.9447    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872   -3.6501    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -3.2205    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5587    4.1214   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 23  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  3  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152629

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.09
11 0.3
12 0.2
14 0.18
15 0.01
16 0.06
17 0.14
18 0.62
2 -0.21
21 -0.18
22 -0.15
23 -0.2
24 -0.15
25 -0.18
3 -0.21
34 0.37
4 -0.73
44 0.15
45 0.15
46 0.15
47 0.18
5 0.33
6 -0.34
7 -0.34
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 25 hydrophobe
1 4 donor
3 13 19 20 hydrophobe
3 5 6 15 cation
3 5 7 17 cation
5 5 6 7 15 17 rings
6 5 16 17 21 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
08B61CB500000001

> <PUBCHEM_MMFF94_ENERGY>
36.2942

> <PUBCHEM_FEATURE_SELFOVERLAP>
43.174

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18341324483940407508
10498660 4 17418093230703349371
10670039 82 16845304816739377937
11370993 144 17894631435526395331
12236239 1 18272646874424081710
12403259 118 18187933944821703085
12403259 327 17676494887307319435
12633257 1 16588306133057569573
12644460 14 18040981974144834482
13540713 5 18269251574144502606
13782708 43 12397393281001924272
13878862 14 18192972860746742037
14251764 38 17980764840506741737
14790565 3 18044945816557974372
14951699 99 18113626655493905605
15183329 4 17346612876291430788
15238133 3 17895204315222652436
15350500 55 18260260812040567077
15415430 10 8213880171035535230
15420108 30 18412254060420475311
19784866 240 8574719000660963715
20157964 124 18198058085319654885
20511986 3 18271792515624744145
20715895 44 18053941754719499969
20739085 24 18187082845791909478
21033648 144 18334005074236992005
21033648 29 16805878478084298413
21756936 100 18270961379149560382
221357 26 10519980461648768281
22950370 63 8285904806000641031
23559900 14 17751945548548541591
270888 7 18341892983197017685
329604 57 9223226364665554569
3411729 13 18334859389991704198
5104073 3 17967813834481287635
54039377 194 8358258163507096536
57724786 102 18261391118129492557
636775 72 17694212680024631632
7226269 152 18058738038961539640
7495541 125 14563080494934290660

> <PUBCHEM_SHAPE_MULTIPOLES>
478.73
16.38
3.39
1.35
10.7
0.13
-0.01
-19.51
1.91
-0.05
-0.32
-0.02
0.44
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
998.368

> <PUBCHEM_SHAPE_VOLUME>
271.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
