57483616
  -OEChem-04162412493D

 26 26  0     0  0  0  0  0  0999 V2000
    1.7270    0.0743    0.8089 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    1.8089   -1.0059 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    2.8870    0.2672 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018    1.1901   -0.9278 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -0.2897   -1.2013 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    1.7159   -1.0516 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514    1.0938    0.3189 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -0.1323   -0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    1.1644    1.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -1.2131    1.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -0.6109    0.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -2.2686   -0.3606 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5370   -0.9666   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338    0.7202    0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -1.7032    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -2.7530    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    1.6603   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0484   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.6708   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    1.1143    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    0.6527    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131   -1.5811    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -3.7902   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -3.8429   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616   -2.4081   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -3.4895   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  CHG  1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
57483616

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
30
42
41
37
38
19
18
45
43
29
40
35
22
16
33
39
44
32
26
25
23
4
21
10
31
13
17
28
34
15
5
7
24
46
36
11
14
12
20
27
8
9
6
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.38
10 -0.65
11 -0.76
12 -0.76
13 0.9
14 0.51
15 0.2
16 0.2
17 1.02
18 0.51
19 1.13
2 -0.34
22 0.15
23 0.15
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.28
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 acceptor
1 9 acceptor
3 11 12 13 cation
5 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
036D216000000002

> <PUBCHEM_MMFF94_ENERGY>
15.1659

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.313

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18342470265561697142
12173636 292 18412545405384889205
14251751 93 18408329886699788118
14614273 12 18340777008848819867
15490181 8 18267017250615164515
15775835 57 18334575728597084808
16752209 62 18339629161495668415
16945 1 18265884942385215819
1741750 31 18411978040252424104
18186145 218 18129681737293595052
19868273 325 18051130598969653491
20510252 161 18271250520447300027
20645476 183 18334575711417014146
20671657 1 18120370960664929794
20871998 184 18337400425940887419
21029758 27 17760095407621700099
21524375 3 18265601096823700555
22907989 373 18337954614050242741
23402539 116 18056757860931654191
23419403 2 14902213951167836011
23526113 38 17632302242031524452
23557571 272 18196655314061112352
23559900 14 17988651770920099294
23598291 2 18041547075697549090
238 59 18130210567710345359
25 1 18056484941508275625
2748010 2 17982722275713896099
350125 39 18268162967506678075
474 4 17977099059875228873
81228 2 17911511322603736963
90525 40 18409450305885443702

> <PUBCHEM_SHAPE_MULTIPOLES>
323.65
5.31
3.19
1.17
3.27
0.89
-0.14
-2.34
0.36
-2.4
0.66
0.44
-0.13
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.454

> <PUBCHEM_SHAPE_VOLUME>
190.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$