451448
  -OEChem-04252401283D

 30 31  0     1  0  0  0  0  0999 V2000
    1.3853   -0.5493   -1.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    2.3460    1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582    1.0975   -0.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -3.2180   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    0.7939   -0.4007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -0.3008   -0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    1.5025   -0.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880   -0.0486    0.2197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589   -1.9072    0.5611 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.2676    0.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7230    0.9718    0.7802 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5919   -0.9435   -0.3097 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9793    0.7484   -0.5277 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2743   -2.1554    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    1.8611   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    0.1807   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423   -0.6468    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    0.4949    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011    0.0294    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206   -1.2174   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    1.4897   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -1.9560    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -2.4812    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    2.7484    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699    0.5989   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    2.8450   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822   -2.9147   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266   -0.5764    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075    0.9308   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   -2.3285    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 17  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
451448

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
3
8
11
14
12
4
7
5
10
2
13
1
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.54
14 0.28
15 0.04
16 0.43
17 0.59
2 -0.68
24 0.4
25 0.4
26 0.15
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
4 -0.68
5 0.31
6 -0.71
7 -0.57
8 -0.85
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0006E37800000006

> <PUBCHEM_MMFF94_ENERGY>
35.0882

> <PUBCHEM_FEATURE_SELFOVERLAP>
73.892

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18340767138939899929
10616163 171 18335707203551143795
10618630 7 18260550021909764975
11067466 332 18408892858043279796
12251169 10 18131068264057896317
12500047 106 18262227829488563629
12506688 2 18339645525294569034
12932764 1 17917418835149175197
13296908 3 18337107865215690533
13533116 47 18271807891966405395
14252887 29 18260838119863118483
14350558 41 18260553307338161415
15375358 24 18259981608815945947
15375462 189 18272928315024963382
15375462 6 18409727356903297901
16945 1 18270381876355088068
17804303 29 18266182716804785359
17834074 16 18409450263019978395
19049666 15 18266732485393006633
19107657 46 18335703887957665039
20281407 28 18335708247396553513
20442098 301 18342170077090932151
20645477 70 18342170025714744863
21501502 16 18338517417610947305
21730867 7 18342459261433290034
23184049 29 18191861215371734354
23557571 272 17385718071641512469
23559900 14 18334852784121026116
2871803 45 18334294257883790231
31174 14 18343860026394109113
33824 294 18410853295486107491
474229 33 18335983185744178554
5902787 121 17973715879686806202
7364860 26 18412544275971871078
81228 2 17968099681787770805
9709674 26 18335422331323854235

> <PUBCHEM_SHAPE_MULTIPOLES>
301.47
7
2.51
0.85
5.26
1.29
0.04
1.31
0.8
-1.28
0.17
-0.29
-0.14
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.138

> <PUBCHEM_SHAPE_VOLUME>
170.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$