146152592
  -OEChem-06142410143D

 46 48  0     0  0  0  0  0  0999 V2000
    0.4814   -2.2270    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358    1.6237   -0.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    0.6778   -0.9950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -2.0854   -0.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    1.7137   -0.9798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942    0.3624    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857   -0.4255    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5372    0.2207   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   -1.8975    0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340    1.0705    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -1.9156   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -0.4550   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -2.4533   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331    0.2468   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -2.2358    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160    1.6054   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    0.4737   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -0.1447    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    2.5961    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8473    0.9501    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    0.8352    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856    2.1840    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379   -1.5741    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0035    0.8538   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    0.0063    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -0.3473    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414   -0.8314   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980    0.5145   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   -2.3694    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -2.4279    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309    2.1228    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144    0.7673    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -2.1107   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -2.4545   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -2.1887   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -2.0112   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831   -3.5359   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    0.3753   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    2.5833   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    3.6463    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    0.5583    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    2.9286    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.1099    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   -1.6593    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396   -2.0640   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0291    0.7682   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  3  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152592

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.2
11 0.18
12 -0.18
13 0.06
15 0.57
16 -0.15
17 -0.3
18 -0.14
19 -0.15
2 -0.21
20 -0.2
21 -0.15
22 -0.15
23 0.14
24 -0.18
3 -0.21
33 0.37
38 0.15
39 0.27
4 -0.73
40 0.15
41 0.15
42 0.15
46 0.18
5 0.03
6 0.23
7 0.09
8 0.09
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 24 hydrophobe
1 4 donor
1 5 cation
1 5 donor
5 5 12 14 16 17 rings
6 14 16 18 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B61C9000000001

> <PUBCHEM_MMFF94_ENERGY>
32.9541

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18411980273645804816
11578080 2 17343763045342207816
12107183 9 18337100190863916290
12422481 6 18114753719420884987
12633257 1 17822013146055012973
12778500 126 13190343439911593119
12838862 33 18336249206864711981
12892183 10 18044093682135074762
13402501 40 18408602548066166253
16728300 4 16808110438711346986
17492 54 13182447941592010514
20157964 124 18273217478272669927
20567600 254 18260544507504027341
20715895 44 18413672413371779555
21033648 29 18129932516323710136
21197605 99 18411704318066287479
21304304 249 18113900412197879586
21403212 168 18334003978324063883
21452121 103 18337956688677721143
21618674 25 18343024406225743589
21859007 373 17604696760791544973
22149856 69 18195556791051060979
22950370 63 7997697509995817175
23379529 103 11026333032819686472
23559900 14 18338254725069301508
329604 57 9943534020276686128
34797466 226 17775012241958253893
351380 180 18408884044427659222
3680242 22 18334861575992843345
42630746 31 18410578349402739527
4340502 62 18410296904617367965
465052 167 11891334244411018673
474 4 18272374161053729535
54039377 194 10881664799085350648
57527585 21 14330902216164574546
59755656 215 18338243665001246502
6004065 56 18270395118309357101
6328613 192 18262811765316825172
8509985 295 17967814933829241454

> <PUBCHEM_SHAPE_MULTIPOLES>
468.12
15.57
2.83
1.19
24.98
0.73
-0.03
-9.52
3.35
-2.37
0.09
-0.5
0.23
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
983.627

> <PUBCHEM_SHAPE_VOLUME>
264

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
