70256963
  -OEChem-04182401063D

 40 40  0     1  0  0  0  0  0999 V2000
    2.1283    1.7915   -1.4666 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    1.4769   -0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697   -0.0084    0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    2.6691    1.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.8315   -1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549    0.1881    1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867   -0.2022   -0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -3.0490   -1.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -1.7234    0.7313 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.4519    0.0578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2792    0.1773    0.3490 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    0.4989    0.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9962    1.8864   -0.1108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5959    2.4180    0.2015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4212   -0.6598   -0.2224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7981   -0.0257    0.0110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3412    3.7270   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -0.8865   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -2.9143    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920   -4.0806    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.6158   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    0.2749    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    0.5609    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    2.5707    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -1.6511    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    0.9517   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -1.7313    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    4.5024   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    3.5875   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    4.1052   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    0.6155    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903    3.3327    1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -1.8416    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385   -1.0720   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -1.5077   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    0.6088    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -4.0931    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -5.0154    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -4.0006    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9155   -0.7730   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6 16  1  0  0  0  0
  6 36  1  0  0  0  0
  7 18  1  0  0  0  0
  7 40  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70256963

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 0.3
11 0.28
12 0.28
13 0.34
14 0.56
15 0.28
16 0.28
18 0.28
19 0.57
2 -0.56
20 0.06
27 0.37
3 -0.68
31 0.4
32 0.4
35 0.4
36 0.4
4 -0.68
40 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 donor
6 2 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0430094300000001

> <PUBCHEM_MMFF94_ENERGY>
42.865

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.107

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18410572903183682945
11680986 33 17906440040079436296
116883 192 17907570338001024685
12553582 1 18050014289946829283
13083527 12 18119228598544353850
13140716 1 18195516224050942307
14178342 30 18126826399885523251
14790565 3 18337397140239028916
15042514 8 17040070936442123027
15490181 8 17475216376964888472
16945 1 18337402611784056353
193761 8 17977944579874029408
20559304 39 18342453746948541641
20645476 183 17905895034314761717
20645477 70 18334851753888115511
20905425 154 18197499511246915830
21041028 32 18194391191537829471
22289505 5 18262785282099974781
2255824 54 18266176313093098765
23184049 29 17906166252920319986
2334 1 17834674177252175355
23557571 272 17334762094922841338
23598291 2 18057901164356748715
23728640 28 16317795099599773659
238 59 18192709162439111531
257057 1 18122054304408567539
2748010 2 17906724809274710518
283562 15 18339648841647703016
3060560 45 18338793549658716165
54173680 148 17473255479428193394
589210 1 17977948977904540832
6443956 14 18409165493687346309
7364860 26 18413387644250364463
81228 2 17474375881834874011
8272917 22 18410296921770999663
9981440 41 16334957977882367584

> <PUBCHEM_SHAPE_MULTIPOLES>
358.25
5.29
4.5
1.14
8.06
1.21
-0.02
1.62
-0.13
-4
0.26
-0.02
-0.02
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
721.763

> <PUBCHEM_SHAPE_VOLUME>
208.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$