46861529
  -OEChem-06201300593D

 57 60  0     0  0  0  0  0  0999 V2000
    0.5198    3.8820    2.5798 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7333    0.3842   -0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -0.8710   -1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    1.0462   -1.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350   -1.2466    0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -0.0991   -0.8326 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473   -0.2111   -1.5838 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086   -1.1523   -1.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6488   -1.6351    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976   -0.7080   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5700   -2.9846   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0072   -0.9669    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5201   -1.8938    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.4752   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    2.5372   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   -0.6675   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    0.9000   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    0.2641   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648   -0.7844   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    1.1633   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -1.3557    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9152    0.5919   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    3.1951    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   -0.9647    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610   -1.6304    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    4.1261    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -1.2204    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    2.9718    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -2.6190    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -2.2088    2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    4.5785    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399   -2.8962    2.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3760   -2.4658    2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0888   -0.0088    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1472   -0.7680   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5694   -2.8370   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654   -3.5477   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4279   -3.6187   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6171   -2.4594    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774   -0.9494    2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8358   -1.6027    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    2.8475   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    2.8864   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789   -2.1640    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    1.5990   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    1.3975   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289   -1.3370    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    2.1260   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -2.3350    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772    1.1837   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    4.4547   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.6832    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    2.3184    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618   -3.1575    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -2.4452    3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854    5.2853    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -3.6584    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 31  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 41  1  0  0  0  0
 13 33  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 23  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 29  2  0  0  0  0
 26 31  2  0  0  0  0
 26 51  1  0  0  0  0
 27 30  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46861529

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
38
125
134
99
18
96
117
90
29
27
152
107
20
142
123
97
47
48
45
40
14
12
122
80
105
64
42
43
24
129
81
67
61
30
115
57
132
110
145
102
77
130
120
7
26
55
116
147
150
118
60
39
63
13
2
11
106
89
124
25
98
144
28
101
141
94
151
109
137
34
70
143
84
86
74
10
104
146
79
133
19
121
111
138
59
113
100
51
44
73
140
75
8
3
136
46
135
95
53
33
92
83
32
50
66
52
54
108
78
82
41
103
88
87
139
49
6
71
56
15
119
23
76
9
114
126
112
131
4
21
68
22
62
85
69
31
58
17
91
128
148
65
35
127
5
149
16
93
37
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.08
10 0.57
14 0.12
15 0.48
16 0.12
17 0.32
18 0.57
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.18
24 -0.15
25 0.23
26 -0.15
27 -0.15
28 -0.11
29 -0.15
3 -0.57
30 -0.15
31 -0.11
32 -0.15
4 -0.48
44 0.37
47 0.15
48 0.15
49 0.15
5 -0.55
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 0.31
7 -0.42
8 -0.23
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 5 donor
4 9 11 12 13 hydrophobe
5 1 23 26 28 31 rings
5 6 7 8 24 25 rings
6 14 16 19 20 21 22 rings
6 24 25 27 29 30 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CB0CD900000001

> <PUBCHEM_MMFF94_ENERGY>
98.0454

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 135 18189072965458029824
10622 236 17486513738987665186
11136131 41 17901108517198690873
11411753 29 17677331749469722202
11456790 92 18337656578550089969
11646440 116 18333725823330854999
117089 54 18052252084305231006
12166972 35 18131066026374654421
12422481 6 16877665681860527265
12516196 113 18408886226424162934
12539745 222 17677604449606986650
12788726 201 18337386149580267880
13150687 139 9943529648152966776
13383668 262 15410052838583142755
13533116 47 17989488506851625206
13631057 29 18343016731810275636
13782708 43 18272653399154611943
14068700 675 18271529792543676498
14955137 171 18408609149731444155
15021287 119 17894631414647209901
15347590 135 18337965511094734664
15420108 30 17026012714245967044
15927050 60 17833548999053014502
19301679 30 18263076785293065214
19309040 13 5110572463838900650
19315092 285 17559973163390573618
21033648 29 16515685589166349867
21344244 78 17385437692451102857
21639891 77 18336553832084848521
21703447 108 17687752640455661711
21792965 20 18125191349217781523
21987483 16 17686336470513535467
23522609 53 17985797493641248749
23559900 14 17560518383861466711
25269216 80 18117259554488517510
27425 322 6555405418557856468
3411729 13 17970914354155860352
345986 75 18341622554780915930
397830 11 14851893487384001199
4112364 45 14707500122575433705
439807 62 17775567559059016335
46194498 28 15626221273921445510
6086070 43 18408613552684748309
6697151 62 18262256434419304077
9981440 41 16593681796099101548

> <PUBCHEM_SHAPE_MULTIPOLES>
625.75
17.33
4.96
1.98
19.99
6.52
-0.82
-22.77
-2.08
-1.15
-3.64
-1.96
0.47
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1335.491

> <PUBCHEM_SHAPE_VOLUME>
350.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$