25431
  -OEChem-05062420123D

 25 26  0     0  0  0  0  0  0999 V2000
   -4.1041    1.3438   -0.1646 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370    0.0004   -1.8303 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    0.9224    0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -0.9496   -0.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -1.3195   -0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152   -0.1985    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -0.1477    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959    0.4505   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    2.3198    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649   -0.0968   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -0.1498    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -1.9755   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -0.0481   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -0.1011    1.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -0.0503    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    2.7838   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    2.4065    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    2.8369    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -0.0940   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -0.1885    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -2.5949   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975   -1.5421   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -2.5928    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -0.1026    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.0123    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25431

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.38
10 -0.15
11 -0.15
12 0.3
13 0.19
14 -0.15
15 -0.15
19 0.15
2 -0.19
20 0.15
24 0.15
25 0.15
3 -0.42
4 -0.3
5 -0.51
6 0.42
7 0.09
8 0.5
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 3 5 6 cation
5 3 4 5 6 8 rings
6 7 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000635700000001

> <PUBCHEM_MMFF94_ENERGY>
47.8137

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18410583915116041212
11132069 177 18413384324367193329
11471102 20 16056875823735305792
12236239 1 17749105569473046912
12932764 1 17822004311391791365
13296908 3 17846497053855252431
13538477 17 18187078434216872809
15219456 202 17489864959906952970
15342168 16 15430907404122565566
15375462 189 17894347778685010929
15669948 3 18334010584215886455
15775835 57 17458351822836423732
16752209 62 18335690681191777211
16945 1 18339356375353660169
17844478 74 17561083622230480312
18175812 5 17775562052662633349
18186145 218 17703793595828320971
19026448 4 17489585679674419675
19026448 5 17603300457837398443
19049666 15 17559960909315932770
19422 9 17821725039638475114
200 152 16805591586262504243
20279233 1 17632570548216648726
20645477 70 16128654111475556508
20715346 28 17632290215785576435
20871999 31 18410016571817193071
21639500 275 16081373002820856182
22802520 49 17845378751945938548
228727 97 17967541193898655336
23048698 100 17022906705202184600
23402539 116 18409160013614888798
23557571 272 18272087257581345816
23559900 14 18272370833118746102
23598291 2 17603580803127038015
2748010 2 18197200641753116721
474 4 16951702482907126740
57096353 35 17749392610743470414
6049 1 17704355484803501040
77492 1 17748821908315778058

> <PUBCHEM_SHAPE_MULTIPOLES>
290.33
7.31
1.61
1.23
0.61
0.2
-0.02
-0.26
0.93
2.3
0.05
-1.69
-0.03
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.479

> <PUBCHEM_SHAPE_VOLUME>
169.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$