27139
  -OEChem-04242412043D

 30 30  0     1  0  0  0  0  0999 V2000
   -2.5239   -2.1957    0.3312 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -0.6438    0.1053 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -1.2015   -1.5845 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    0.5408   -1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483   -0.9346    0.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    0.5734   -0.0461 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5556    0.7919    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -0.7373    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -0.1615   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    1.9498    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    0.0430    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    2.1543    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    1.2009    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505   -0.9759   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -2.1626    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    1.7587   -2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    1.3980    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -1.5924    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -0.7221    1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -1.0615   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    2.7023    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862   -0.1438    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    3.0561    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    1.3782    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -3.0376    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.1378    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -2.2916    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.7691   -3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    2.6270   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    1.8353   -2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27139

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 1.16
15 0.27
16 0.28
2 -0.34
20 0.15
21 0.15
22 0.36
23 0.15
24 0.15
3 -0.34
4 -0.56
5 -0.9
6 0.42
7 -0.14
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 cation
1 5 donor
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00006A0300000001

> <PUBCHEM_MMFF94_ENERGY>
33.7507

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18190438537900429676
11769659 78 18409163286422127378
12553582 1 17988091104934718511
13083527 12 17057776745761659589
13296909 8 18129090135391965056
13583140 156 16986566699833754970
14115302 16 18334576862763693903
16945 1 17916041082924360665
17977361 122 18339356366605801563
1813 80 17970079846410346206
18186145 218 15430028894490247061
19107657 9 11963655704196952063
20671657 53 17822289063755544614
20711985 344 17843995635069685465
20871998 184 17775001237197155812
21452121 71 18411983568202310264
21650355 55 18129092330136279384
22112679 90 18339659849190069968
232386 152 18343866610573452200
23402539 116 17773581733864496441
23557571 272 17346049878618920576
23559900 14 18271514309381825128
23598291 2 18116169795713143988
2748010 2 17916586586989670417
3086196 2 18130214961588450520
5902787 121 17987799760038531351
621550 5 13915186567417219600
6992083 37 18046075860744117496
7615 1 18335152981071501316
77492 1 18262817184964139604
81228 2 17916887728442164753
88987 49 17915759590794212760

> <PUBCHEM_SHAPE_MULTIPOLES>
296.6
6.5
2.31
1.4
3.58
0.06
0.7
5.13
-0.63
-0.05
-0.22
0.35
-0.66
-1.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.148

> <PUBCHEM_SHAPE_VOLUME>
173.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$