146152968
  -OEChem-06142410173D

 43 46  0     1  0  0  0  0  0999 V2000
   -4.4158    1.6377    1.2280 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015   -3.5571    0.5568 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -0.9261    1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    0.1071   -0.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -2.3082   -0.4666 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -1.9767   -1.4901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -1.5448   -0.9213 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578   -1.0393   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -0.9997    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    0.0322    0.6293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9312    0.7032   -1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -0.3824   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    2.1319   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584    0.2172   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999    1.2652    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -0.4294    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064    2.2245   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -1.2816    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993    0.4433    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824    3.2645   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695    3.0661    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718   -2.2547    1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    1.6635    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267   -2.7167   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736    2.6603    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -0.4500    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -2.0218    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159    0.0548    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    0.0604   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    0.7095   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    0.6607   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -0.9354   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    2.4624   -2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258    2.8073   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963    1.0763   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211    0.1849   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    0.5161    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584   -0.4167    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595    4.1197   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234    3.6971    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -2.2662    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484   -3.1347   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6622    3.5446    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  3  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152968

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
129
71
25
18
46
125
67
28
8
78
68
61
62
92
48
128
7
69
94
84
15
72
83
82
138
47
64
112
116
58
111
133
38
57
52
33
91
20
21
35
120
14
88
101
54
50
60
85
65
89
87
93
76
31
6
141
122
40
109
45
19
105
140
79
73
97
23
134
17
113
2
139
59
135
12
13
42
110
77
34
26
100
4
36
98
121
126
106
99
114
53
132
49
24
63
123
41
70
107
124
74
118
55
117
81
102
27
131
96
3
37
22
11
39
137
104
108
9
16
56
43
80
75
130
10
90
127
115
32
142
103
5
44
95
119
66
29
30
136
86
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.66
11 0.3
12 0.06
13 0.18
14 0.09
15 -0.14
16 0.57
17 -0.18
18 0.05
19 0.2
2 -0.08
20 -0.15
21 -0.11
22 -0.11
23 -0.2
24 0.23
25 -0.18
3 -0.57
39 0.15
4 -0.66
40 0.15
41 0.15
42 0.15
43 0.18
5 -0.21
6 -0.21
7 -0.57
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 25 hydrophobe
1 3 acceptor
1 7 acceptor
5 1 15 17 20 21 rings
5 2 7 18 22 24 rings
6 4 10 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B61E0800000001

> <PUBCHEM_MMFF94_ENERGY>
34.6592

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18129100207823926092
11101153 10 18119527884692528700
11405975 8 18338796685581272314
11497681 19 17702944884853793806
11578080 2 18272371957878036016
121448 382 17240759605486809323
12403259 415 18340776970626552950
12539765 74 17701543897045558229
12616971 3 16588032298975294012
13583140 156 17774998016172013896
14068700 686 18340209682535110446
14790565 3 17906454320872588969
15131766 46 14493052594528570823
15463212 79 18114742629720556771
15849732 13 18114191787875729781
17349148 13 16225767428438502490
17844677 252 18343308050556720318
17980427 23 17967537904301906028
19377110 9 17603587439326062984
21033648 144 18337945697709166508
21033648 29 18118961399886298045
21133410 52 16977017802008346358
21304303 282 13264327347903407039
22224240 67 18195536892346752529
22393880 68 18338525127763604790
23227448 37 18408325458282609557
23559900 14 18342168968778068025
23569914 2 17765383822513465392
283562 15 18335414703731202627
3729539 64 17331980317387707631
4015057 19 17631721660899866489
4073 2 18408043996834430834
44062 13 18267030466013912862
5104073 3 18335417942304874898
5364581 5 18337672022625290464
53917941 68 17968646134718450325
550186 72 18268427017690695156
5924683 9 18409446994539479199

> <PUBCHEM_SHAPE_MULTIPOLES>
496.39
14.86
4.16
1.32
28.92
0.09
-0.1
5.13
2.79
-5.36
-0.2
-0.35
-0.05
1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1027.352

> <PUBCHEM_SHAPE_VOLUME>
285.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
