42601348
  -OEChem-04262422343D

 25 26  0     0  0  0  0  0  0999 V2000
    3.8790   -1.9960    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    2.4615    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    1.0594    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -1.3270   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -0.3093    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    2.0440   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025   -2.6561    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    0.0570   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -0.0551   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -1.0951   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    1.4308   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.9441   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725    1.4924    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    0.8820   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.3681   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150   -1.4126    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -2.0968   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    1.9879    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405    2.4700    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    0.4285   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    2.0307   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    2.9507   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -3.5018    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112   -2.7609    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664   -2.8228    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5 14  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42601348

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 -0.15
11 0.54
12 0.08
13 -0.14
14 0.55
15 -0.15
16 0.71
17 0.15
18 0.4
19 0.15
2 -0.57
20 0.15
21 0.4
22 0.4
23 0.4
24 0.4
25 0.45
3 -0.55
4 -0.62
5 -0.66
6 -0.85
7 -0.85
8 0.01
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
45

> <PUBCHEM_CONFORMER_ID>
028A0B8400000001

> <PUBCHEM_MMFF94_ENERGY>
54.7046

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411696620909938368
10616163 171 18339928224347657982
10967382 1 18194683661604151750
11132069 177 18410004408374845568
116883 192 18055360128549795508
11769659 78 18411415146022736038
13140716 1 18411131407867162682
13296908 3 18410856568509539382
14144814 61 18411419535384120272
14178342 30 18338220657198928616
14325111 11 18410855477392628384
14965852 173 18411699898212279483
15196674 1 18410856546807726148
15375462 189 17896318021922979258
15375462 6 18122626321048402711
15442244 35 18411137996183418680
15536298 74 18342457049957688216
16945 1 18122344841850538664
17804303 29 18339647732928624302
17990270 104 18337390543152515618
18186145 218 17749387036049817870
18522853 266 18408890637265677980
19591789 44 16468695386857091328
200 152 18059847428818573207
20559304 39 18266178529259235276
20645477 70 18412541002953779166
21267235 1 18410583885162227986
21501502 16 18409451422455361556
221490 88 18336553827715378562
2334 1 18411138077798353230
23402539 116 18128807561204579949
23463225 33 18410575076447658308
23559900 14 18269833134728481842
2748010 2 18411980273687866532
3084891 72 18052533270964023553
3312278 4 18413393150382574832
335352 9 18194402190917101596
5104073 3 18411418410123801594
69090 78 18411978040626625911
7364860 26 18269835492143391912
74978 22 18410291402215706857
7832392 63 18410572864212687064
8809292 202 18335425625473872250
93112 12 18410292514506663647
9709674 26 18337394953873490634

> <PUBCHEM_SHAPE_MULTIPOLES>
292.63
6.65
2.49
0.58
0.15
0.12
0
1.22
0
-0.71
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.214

> <PUBCHEM_SHAPE_VOLUME>
154.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$