46943895
  -OEChem-04232416453D

 36 38  0     1  0  0  0  0  0999 V2000
   -3.6497    2.5573   -1.8590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    2.9264   -0.8237 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    1.2148   -2.0247 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.7452   -0.2569 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    0.8081    2.7879 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693   -2.8683   -1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -1.2149    0.3566 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -2.2322   -1.5954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -2.0663   -0.0974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5335   -1.8570   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.1783   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -0.5721    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -0.7758    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    0.7743    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -1.8122   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -1.3568    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    0.1902   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549   -0.5670    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    1.3359    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    1.6467   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215   -0.7952    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    0.5512    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    1.3647   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722    0.6077    1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635    1.5735    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -2.6611    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -0.8362    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -1.9887   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -2.4082    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    0.0265   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -1.3101    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213    2.3818    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -1.4061    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074    0.9882    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -2.7456   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256    2.4839    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 35  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 23  2  0  0  0  0
 17 30  1  0  0  0  0
 18 24  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46943895

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.01
11 -0.2
12 0.05
13 -0.14
14 -0.14
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 1.16
21 -0.15
22 -0.15
23 0.18
24 0.19
25 -0.15
27 0.27
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.15
4 -0.34
5 -0.19
6 -0.68
7 0.03
8 -0.57
9 0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 6 acceptor
1 6 donor
1 7 donor
3 7 8 10 cation
5 7 8 10 11 15 rings
6 12 14 16 19 21 22 rings
6 13 17 18 23 24 25 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>
2

> <PUBCHEM_CONFORMER_ID>
02CC4E9700000006

> <PUBCHEM_MMFF94_ENERGY>
50.7317

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 16603758329983222228
11370993 144 17386836223543280306
12077114 3 18260540096250841607
12173636 292 17561094575088415175
12422481 6 18192125180526246672
12633257 1 18334861627532359475
12670546 177 13326564159826800099
12788726 201 17626385984447687127
12892183 10 17458345225645422330
12978246 48 18411706473829030113
13103583 49 15647336264886899653
13402501 40 18043517323077828773
13583140 156 17749385932422662163
13965767 371 18341898441815374274
14251764 30 15430032103068233618
14294032 229 17703793678097786071
14790565 3 17971470956680511132
14950920 106 17095245847263026833
14957384 54 18115009819493232393
15188451 53 16081375193607761483
15238133 3 17387416735580785484
15342168 16 18059027090254765873
1601671 61 18411138044124261366
18219364 16 18337112246720687797
19078846 21 18261104201999027318
20261772 1 18408318887182872688
20715895 44 18122904236014865489
20739085 24 18114177537058053928
21033648 29 18190182287096908029
21054139 6 9943808898473637888
22149856 69 17773343230795329451
22393880 68 12535346800929120176
22749437 52 18272933816962439641
23503958 8 15719398308748303945
235170 7 13542459856499564673
23557571 272 17274549848265727142
23559900 14 17489597762208766078
3472631 163 16128093348077389473
3737641 26 13913432790778643816
38570 142 17754201944014124716
4280585 95 9868710055195076112
469060 322 17394175760343790113
474 4 18059295353548453643
5081480 168 17557446296016026966
5104073 3 18339910615572562914
6328613 192 18271807960896852768
70251023 43 11963687641916636787
7064713 232 18202002126931214656
7097593 13 18114174233595915474
960060 61 9727351277875118323
9862522 239 18411407419371185773

> <PUBCHEM_SHAPE_MULTIPOLES>
471.43
10.28
2.9
1.9
1.23
0.21
0.46
4.14
5.57
-0.77
-1.53
-1.32
0.22
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1030.415

> <PUBCHEM_SHAPE_VOLUME>
258.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$