4450126
  -OEChem-05261303393D

 37 39  0     1  0  0  0  0  0999 V2000
   -0.2120    0.9559   -0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    1.6209    0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -0.7657    0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.6759   -0.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -0.1189    1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -1.2072    0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -0.9456   -0.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117    0.4141    1.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6889    0.5674    0.3856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403   -0.4817   -0.8410 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2925   -0.7627   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    0.4092   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    0.4570    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -1.9567   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    1.5056   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105   -0.7427   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -1.9422   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -0.3892    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759   -0.1188    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879    2.0460   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306   -0.9807    1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -0.3431   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4390    0.1032   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -0.6721   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -2.8850   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -2.2106   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -2.8716   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -1.1856   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    3.1398   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    1.6824   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    1.7175   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8224   -0.9595    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -1.9586    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.1897    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6618   -0.7597   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430    0.7010    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2338    0.1096   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 36  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4450126

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.69
11 -0.14
12 0.09
13 0.08
14 -0.15
15 0.63
16 0.08
17 -0.15
18 0.71
19 -0.24
2 -0.36
20 0.28
21 0.28
22 -0.15
23 0.14
25 0.15
26 0.36
27 0.15
28 0.37
3 -0.36
35 0.15
36 0.27
37 0.15
4 -0.57
5 -0.57
6 -0.64
7 -0.42
8 0.3
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 acceptor
5 1 10 11 12 15 rings
5 8 9 19 22 23 rings
6 11 12 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0043E74E00000002

> <PUBCHEM_MMFF94_ENERGY>
67.2917

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.395

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17979920411229193894
10688039 33 18041278781464065861
10906281 52 18338815475693641438
11089746 13 17561079228494721632
11545043 162 17095815399256057929
11578080 2 13986100789932354548
11796584 16 16588028996040364562
12166972 35 18060701706277283169
12236239 1 17561361773018827791
12596602 18 16845566513286467731
13140716 1 18267857454199404874
13533116 47 17846782862496533175
13540713 4 17910946943269945622
14251764 18 18411133670977297830
14790565 3 17614853233234069028
15183329 4 18412263917971351061
15475509 35 16588850310373494992
15537594 2 11314309468607463793
192875 21 18131357414542260841
200 152 17989205941554120671
20157964 124 18413390930359139087
20511986 3 17702934847651807051
20739085 24 18408889568488981060
21033648 29 17749378274918057741
21033650 10 15768401360334216171
21267235 1 18410578340950097918
21279426 13 17898282802152262495
21344244 181 12973885845711190080
22224240 67 18130777967814842106
23402539 116 17060334115988284893
23559900 14 18412545452560542043
29717793 49 17489595536592780878
33382 64 16081361904836600562
335352 9 18412546522756738638
34797466 226 14405182901974524619
351380 180 18409449194142885877
4072396 5 18413102858106959262
4073 2 18187369882683145179
4325135 7 12679173921400912339
4340502 62 16732977666017983072
5104073 3 18337388360982433002
5283173 99 17968650506848172885
5385378 56 16661486187424496755
542803 24 17632581552487142695
67856867 119 17917423281078578057
9971528 1 18130233661554563823

> <PUBCHEM_SHAPE_MULTIPOLES>
424.06
15.39
1.9
1.08
17.34
0.68
-0.33
0.62
-2.37
-2.95
0.26
0.28
-0.16
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.685

> <PUBCHEM_SHAPE_VOLUME>
231.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$