3800205
  -OEChem-09042101443D

 45 44  0     1  0  0  0  0  0999 V2000
    1.9449    0.5325   -1.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    2.6793    1.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    3.9300    0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    0.9883    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -1.8283    0.1315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905   -1.0582    0.5516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -1.8570   -1.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534   -2.4201    1.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -0.7180   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129   -1.6032    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   -0.5410    0.0970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1956    1.8839   -0.5632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4449    1.1483   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.3819   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    0.3905    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743   -1.7960   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -0.9867    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066   -0.3495   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    2.9508    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -1.7273    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    0.2727   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -1.1472   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764   -2.6012    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -0.1257    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    2.3974   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    1.8722   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    0.4390   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094    0.7688    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.3309    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401    1.0865    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -2.2551   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172   -2.4497    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899   -0.8387   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -1.0326    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687   -1.5345    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.0586    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372   -1.7025    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -2.4723    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838    0.3743   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658   -1.0604   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    3.3605    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5668   -2.4110   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394   -1.4115   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6867   -2.9501    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5528   -2.4209    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  2 41  1  0  0  0  0
  3 19  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 20  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3800205

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
12
38
26
37
20
7
3
39
11
13
40
27
2
8
6
25
31
17
29
23
35
34
10
15
33
4
14
32
5
22
28
24
30
9
21
36
16
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
11 0.33
12 0.36
14 0.57
18 0.25
19 0.66
2 -0.65
20 0.55
28 0.37
3 -0.57
37 0.36
38 0.36
4 -0.73
41 0.5
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.99
6 -0.7
7 -0.85
8 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 7 donor
1 8 donor
3 10 16 17 hydrophobe
3 2 3 19 anion
4 6 7 8 20 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0039FC8D00000001

> <PUBCHEM_MMFF94_ENERGY>
33.8061

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.936

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18410577288202958297
11823591 26 9583521971259398355
12633257 1 16271918337517609583
12760667 363 18408041801794750279
12824470 246 18260265213885711565
12892183 10 16056614114087380023
13103583 49 18059588983477479403
13631057 29 18335699395616831442
13955234 65 17905336478625034969
14123256 34 18333739026203306387
14178342 30 18121503445215352412
15163728 17 8646498448390400633
20028762 73 18410572886200090518
20832881 197 18335704979406424475
21344244 78 17059505157298715929
23559900 14 17896877854357592173
2838139 119 10375868550163792123
3004659 81 17967250909722695527
314194 84 18339365291864210711
3421961 26 18268148832853534081
56616090 89 18260822683840677804
59682541 52 13623791831059936530
77188 2 18411419552939484197
7970288 3 18411136956855042095
9841814 1 18057056898219301725

> <PUBCHEM_SHAPE_MULTIPOLES>
369.08
13.71
3.48
1.29
0.39
2.96
0.11
-17.3
1.83
-3.37
1.06
0.43
0.16
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
709.186

> <PUBCHEM_SHAPE_VOLUME>
223.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$