146149834
  -OEChem-06142410143D

 44 47  0     0  0  0  0  0  0999 V2000
   -1.4404   -3.3702   -0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    0.3236    2.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    0.5592    1.3049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -1.2587   -0.8753 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    2.5241   -0.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -2.4704    0.1010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -1.8013    0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923    0.0704    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240   -1.3544    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494    1.0524   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -1.5788   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089    0.9860    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -2.1777   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    0.5245   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -1.7040   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    0.4330    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -0.5651   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694    1.7010   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4330    1.9830   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.4458   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    1.8220   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663   -0.6099    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    1.9788    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254   -0.3464    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1450    0.9286    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099    2.7961   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395   -2.0124    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595   -1.6663    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    0.8834   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7693    2.0710    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -0.9563   -1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -2.6259   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6720    1.1538    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0173   -0.0141    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -0.2991   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753    0.4322   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    2.3186   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    3.5045   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -3.4531    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029   -1.6166    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7315    2.9713   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824   -1.1468    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037    1.1110    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7102    3.5175   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  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 13  1  0  0  0  0
  4 35  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 39  1  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 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  2  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 26  3  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149834

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
80
66
56
40
51
83
94
26
90
97
4
76
115
25
37
74
3
48
58
60
110
111
102
64
43
79
9
98
14
105
99
32
8
50
87
45
85
7
104
108
65
68
29
11
61
117
23
5
69
15
28
41
17
91
35
81
84
21
96
112
12
18
55
34
71
2
73
103
93
82
20
62
49
113
78
72
42
22
53
30
10
46
39
116
59
109
19
44
101
75
63
54
27
57
33
86
70
89
100
114
67
16
38
24
88
36
52
95
92
106
31
77
6
13
107

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.09
11 0.3
12 0.2
13 0.71
15 -0.24
17 0.29
18 -0.15
19 -0.2
2 -0.21
20 -0.15
21 -0.3
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.18
3 -0.21
35 0.37
36 0.15
37 0.15
38 0.27
39 0.27
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
44 0.18
5 0.03
6 0.3
7 -0.71
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 26 hydrophobe
1 4 donor
1 5 cation
1 5 donor
1 6 donor
1 7 acceptor
5 5 14 16 18 21 rings
5 6 7 15 17 20 rings
6 16 18 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B611CA00000001

> <PUBCHEM_MMFF94_ENERGY>
32.3396

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.837

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 18410577332460724416
10835480 77 18335702690394882641
10906281 52 18043538420779293908
12107183 9 18409443666562564058
12236239 1 18341611555586292634
12838862 33 18270666611091060081
13167372 99 18411699915676946324
13177829 73 18272937150252693834
13248334 5 18051412860459051935
13685833 64 9295283941676425205
13782708 43 12035990414442387696
13785724 45 18194964038167487538
13947920 75 16702014280060218517
14040221 304 17988068978033415109
14117953 113 18410858720146185197
14705955 166 16878218655011232117
14931854 50 17632300038755941649
15064981 113 17060066904065812612
15183329 4 18131641080068141822
15350500 55 18114458960448340941
15475509 8 18340502106000111246
15519825 34 16516547624121701481
1577012 14 18412823616333920502
16087824 20 18408322160238817380
16993438 75 17896304836083997100
17492 54 17775283838230700043
19427546 20 18130220567180798135
20511986 3 18272642471971443914
20715895 44 18412829083753396272
21298829 104 18342742863084288689
21315763 76 18202286896390733241
21403212 168 18410288091239104922
21774942 28 17417539003354246585
21859007 373 18041556915135224149
270888 7 18411699877122500031
2748736 6 18342740685382667977
2838139 119 18340485664179363117
2851757 15 18334577919884772555
312425 54 16660647358150955995
397830 11 14490755757987953660
465052 167 7925909287853741249
5104073 3 18116706525524070506
5372103 7 18190730948565269261
57724786 102 17532378741416690740
6058803 2 17902786694381013718
6299153 45 18412544293563379170
6327066 14 18341328921179253039
6371009 1 18343866606131519969
6608658 132 17131834223451086241
7226269 152 17988931101927440424
7970288 3 9151169844855085325
999808 66 10375866407855995205

> <PUBCHEM_SHAPE_MULTIPOLES>
499.31
21.71
3.05
1.01
13.48
0.53
0.29
-19.16
1.51
1.99
-0.74
1.01
-0.08
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.341

> <PUBCHEM_SHAPE_VOLUME>
272.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
