45505007
  -OEChem-04242421213D

 39 41  0     0  0  0  0  0  0999 V2000
   -2.5460    3.6480   -0.8936 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110   -2.1220   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -1.1764   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -1.1058   -0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -0.7553    0.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847    1.8568    0.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -2.2145   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -2.0350   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -3.5016   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -3.1425   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    0.2019    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -1.1056   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -4.6090   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -4.4296   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.4096    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716    1.3202   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008    0.3379    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    1.0491    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796    2.5744   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088    1.5922    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    2.7104    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    1.5060    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857    2.8801    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    3.7434    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    3.1864    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.2077    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048   -3.7301   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -3.0965   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832    0.0261    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -5.6118   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -5.2931   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    1.2609   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313   -0.5189    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0960    1.6986    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213    3.6870    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286    0.8352    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    3.2781    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352    4.8180    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    3.8161    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45505007

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
68
72
7
61
54
56
53
4
64
6
60
66
74
8
73
2
71
57
16
40
39
5
69
36
46
70
44
3
55
9
35
59
33
67
48
41
51
27
23
47
43
63
28
45
52
34
62
24
17
29
50
32
26
22
38
14
58
31
21
20
42
10
30
11
15
12
18
49
25
37
19
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.15
11 0.09
12 0.54
13 -0.15
14 -0.15
15 0.54
16 -0.15
17 -0.15
18 0.4
19 0.19
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.16
26 0.37
27 0.15
28 0.15
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
5 -0.55
6 -0.62
7 0.12
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
6 11 16 17 19 20 21 rings
6 6 18 22 23 24 25 rings
6 7 8 9 10 13 14 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>
4

> <PUBCHEM_CONFORMER_ID>
02B659EF00000001

> <PUBCHEM_MMFF94_ENERGY>
81.8082

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18191577769238183259
10411042 1 17546448877626116339
10670039 82 18118131487972127596
10871710 139 18196931287274335943
10937287 8 18411418453031269067
11135609 187 18265879411285165677
11211813 163 17974309887187646828
11513181 2 18201161052429281414
12107183 9 18336531812382523656
12173636 292 18194963169644603502
12403260 363 18339343262687149782
12769317 202 18341605962953148577
12788726 201 17908969242930242247
12925494 130 18050288064474680193
12978246 48 18409443708863442528
13590594 115 17330567440281432066
138480 1 17906734700273169802
14251764 75 18342471343424987089
14466204 15 18265606598893227770
14790565 3 18411423946347558544
15081414 286 17981328880722271598
151778 21 18410856533907318577
15320467 1 17978510059120862385
15400415 2 18411136969650617385
18785283 64 18265333906655333763
19930381 70 18337953368647240113
20101258 96 17111295667775829930
20621476 13 17976531720027329333
21133410 127 18041000583679914676
21860390 5 17911796864814075311
23227448 37 18412825776955496261
23559900 14 18050002195502896891
23845131 108 18334858333709824763
245318 6 17896897631727890661
325973 47 17545597851346977421
474 4 18340768135462269283
5048184 11 18339926020929208256
5081480 168 17127365734252692462
6287921 2 18334304145104117461
6371009 1 18267279071573628266
653340 110 17692523834068431368
6700243 42 16828729950219195812
7808743 9 18194681699310876728
9777508 108 18124871524167407016
9981440 41 18337106864725986787

> <PUBCHEM_SHAPE_MULTIPOLES>
480.53
10.04
6.78
0.67
1.69
4.03
0
-11.9
1.11
-2.44
-0.46
0.26
-0.16
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1050.961

> <PUBCHEM_SHAPE_VOLUME>
258.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$