57112888
  -OEChem-04162400553D

 38 39  0     0  0  0  0  0  0999 V2000
    1.3366   -1.7018   -0.8632 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    2.6320   -0.6662 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    3.1068   -1.1942 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755   -2.3694   -1.0102 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -3.2612   -0.4008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    0.1982    0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920   -1.1750    0.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977   -1.0599   -1.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.8971    0.9853 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    1.6218    0.9493 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    1.2516    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    0.8161    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -0.4134   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -0.3298    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163    0.5251    0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    0.9442    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    2.3978   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8537   -1.5392    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345   -2.6487   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    2.0903   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    2.8171   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    1.4540    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271   -0.8058    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874   -3.3567    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4696   -2.0912   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -0.3650    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363   -0.8109    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -1.9656    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -3.3790   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863   -2.2315   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    3.7120   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712    2.2166    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    1.8984    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010    0.6688    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3998   -2.6577    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9870   -4.1478   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594   -3.8142    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306   -1.7003   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 24  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57112888

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.12
10 -0.71
11 0.05
12 0.23
13 0.12
14 -0.09
15 -0.15
16 0.08
17 0.19
18 0.06
2 -0.18
20 0.18
21 -0.15
22 0.26
23 0.66
25 0.96
26 0.15
3 -0.19
31 0.15
4 -0.34
5 -0.34
6 -0.23
7 -0.34
8 -0.57
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 acceptor
1 24 hydrophobe
1 7 acceptor
1 8 acceptor
5 9 10 12 13 14 rings
6 11 15 16 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0367793800000001

> <PUBCHEM_MMFF94_ENERGY>
50.0395

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18199465476470837840
11796584 16 18120937201085584714
11963148 33 18265325304084428698
12107183 9 18339940247015680683
12363563 72 18041002881723696097
12403259 226 18339640049453794792
12422481 6 18060425716126978415
12623949 98 18059306434390173462
12892183 10 17989204867016257865
13083527 12 18190738824722743669
13140716 1 18270964514232690601
13540713 4 18341036450574977224
13544653 18 18343016713992408121
13583140 156 17560503093008266753
13989917 61 17976264857131590987
14251740 57 18340209694865831955
14341114 328 15913054273983802843
1454969 45 18192993953125429740
15342816 4 17894619362373222464
16120349 21 18340782451257900691
17492 89 18410293640162660967
1813 80 18186521042251962501
19141452 34 18339366245573842729
193927 3 18114185293526384803
20645477 70 17898848213411841089
20775530 9 18342451547804486415
21307412 95 18194401096127709375
221490 88 18342453691340728978
22393880 68 18263076630647452826
23557571 272 18334569140080673848
23559900 14 18339071571946489984
2838139 119 8574449603422589451
44062 13 18265331707615967871
46194498 28 17460025413126122455
5104073 3 18272364244127172832
56633871 153 18271527619502111527
59755656 520 18052537669581045985
613672 6 18115867576250343339
7970288 3 18337112362532707523
8863177 126 18341897363989969074
9709674 26 18408041827073762009

> <PUBCHEM_SHAPE_MULTIPOLES>
468.84
12.78
4.15
1.12
5.14
0.69
0.08
13.85
1.73
2.26
-1.24
-0.63
-0.19
2.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.528

> <PUBCHEM_SHAPE_VOLUME>
269.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$