45269449
  -OEChem-05082414573D

 46 48  0     1  0  0  0  0  0999 V2000
   -3.9125   -1.1633   -1.5493 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -4.3779   -1.0776 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   -2.6229   -1.9877 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -2.6599   -1.5962 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    3.1126    0.1930 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4981    1.1308   -0.3979 N   0  0  3  0  0  0  0  0  0  0  0  0
   -6.2377    1.0360    0.4036 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    2.3718   -0.3345 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0102    2.6276   -1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    2.3208    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    2.6873   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -0.1113   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412    2.9226    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948    1.0974   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -1.0725    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452    0.1127   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    2.0491    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -2.4507    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -0.5683    1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.0795   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    2.0160    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170   -3.3248    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -3.0143   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    1.0312    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -1.4424    2.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -2.8207    2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    1.0337    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    3.2504   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    1.8820   -2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    3.5985   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    2.7730    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    1.3177    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    3.3975   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    1.6976   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -0.5113   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    0.0517   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736    1.8782    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    3.5348    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    3.2461    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -0.6246   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    2.8074    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    0.4904    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    2.7603    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -4.4018    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -1.0506    3.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278   -3.5010    3.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 27  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45269449

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.27
11 0.27
12 0.51
13 0.27
14 0.1
15 -0.14
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.34
20 0.18
21 -0.15
22 -0.15
23 1.16
24 0.07
25 -0.15
26 -0.15
27 0.48
3 -0.34
4 -0.34
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.81
6 -0.84
7 -0.56
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 cation
1 6 cation
1 7 acceptor
5 5 8 9 10 11 rings
6 14 16 17 20 21 24 rings
6 15 18 19 22 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
02B2C1C900000001

> <PUBCHEM_MMFF94_ENERGY>
83.2096

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18260823852103768685
10554248 39 18197485244336944829
10764073 3 14205003521504237368
11421498 54 18202570579334218353
11763715 3 16627962077445817229
12156800 1 17262117803460636034
12160290 23 17541368481006913301
12553582 1 17614565835285700267
12597179 24 18263659500748655944
12788726 201 17398392417369083044
13140716 1 18335416902257903817
133893 2 18189596298923151477
13681431 1 18119795920373327996
13692114 37 18338801246541291043
14022347 108 17256518622343216333
14787075 74 17972057850543331510
14844126 61 17548402061991904832
15664445 248 17977950085763782979
17138139 8 17546415222710421167
1813 80 18050566236251371803
20197701 30 18190723422727225612
20567600 347 18336269032438817177
20600515 1 17402872441589131080
21421861 104 18335978654438150377
21524375 3 18189886707210597036
22907989 373 17396729916906756060
23419403 2 17757881892840140250
23559900 14 18056757625240812845
23598288 3 17467647322166963372
238 59 18190202146709192993
283562 15 15734047471216853620
3411729 13 18335702728585553065
352729 6 17903089063471669252
38695281 34 18341889727158042452
404807 14 16911471078027715310
4340502 62 18113905996299027537
4409770 3 17688326993546753972
469060 322 16457339914238824042
5845 1 9222695274774260524
59444896 2 17976220798950055346
59755656 520 18191018100707951292
621550 5 16982084956667433242
6287921 2 18200580394103859522
70251023 43 18122358886900298057
7364860 26 18342178812885529293
9841814 1 18044092346262706041
9981440 41 17768807912185715280

> <PUBCHEM_SHAPE_MULTIPOLES>
520.75
7.51
5.14
2.07
8.62
4.06
0.58
-8.54
-0.06
-4.8
-0.24
-0.69
1.91
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1114.24

> <PUBCHEM_SHAPE_VOLUME>
291.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$