44668
  -OEChem-04252401113D

 37 39  0     0  0  0  0  0  0999 V2000
    5.1906   -0.9703   -0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    1.8891    0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    0.5284    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -0.8106    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    0.6218   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.7072   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704   -1.0424    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    0.3326   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.7257    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    0.9235    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -0.1004    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    2.1324    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    0.5341   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -1.5076    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376   -0.1711   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -2.2262   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -1.5661   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    1.3372    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -1.6353    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -0.8422    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246    1.6213   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -0.0924   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -0.0945   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    1.6477   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258   -0.3129    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928   -2.0346    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.3408   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323    1.1251   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    1.5271    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -0.2085    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690   -1.1158    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    3.1451    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611    2.6007   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -2.0381    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674    0.3418   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -3.3117   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430   -2.1440   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44668

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
7
19
38
5
29
18
35
9
39
36
24
6
17
37
32
21
27
25
13
15
4
30
16
26
8
10
22
2
14
20
3
23
34
12
33
11
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.9
10 -0.18
12 -0.3
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 0.03
31 0.36
32 0.15
33 0.27
34 0.15
35 0.15
36 0.15
37 0.15
7 0.27
8 0.27
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000AE7C00000001

> <PUBCHEM_MMFF94_ENERGY>
18.2533

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411983554843011646
11046707 91 18343584061891775931
11315181 36 18412547609114360760
11458722 379 18409165519599899659
11552529 35 13038317338319503428
12107183 9 17686333175423059536
12236239 1 18040998427378295161
12707595 3 17703790353328550592
12757275 245 18411982468400388883
13167823 11 18334296457318300914
13288520 33 18343022189806418837
13862211 1 18342171220301345159
14252887 29 15913334576634667780
14386348 63 17275109426854034798
14576447 43 18333449872214791362
15880784 105 15984814978027560639
16752209 62 18411691089166089179
17804303 29 18272650177575419537
17834072 33 18334015004027436492
17870717 6 18272100374115984439
18186145 218 15357700799074975032
18681886 176 18412544332539318170
18915474 69 18334859441652475254
19862831 5 17676200294925019009
200 152 18260267464353421256
20281475 54 18334852771710663466
20300324 65 18410015437603084657
20374829 77 18272086132473928951
20432913 95 15770061626875758692
20645477 70 15502367890717211088
20871999 31 18408038516018135773
21054139 6 18260828233260379090
21267235 1 18410017667187041931
21728266 224 18339068324808367266
22646028 1 18334294258263331904
22646028 28 18335419067185307778
2297311 6 18202293510455460260
23175994 123 16773795909332225377
23402539 116 18341326726176814037
23402655 69 17895195472275223972
23403322 49 18342458170670021319
23557571 272 17845945034530731125
23559900 14 18341602763303136208
3004659 81 18260826003713137166
3082319 5 18113902671392628544
4214541 1 18410292484610963876
4921388 177 16153996849674029787
5104073 3 18272933846879622512
559249 180 18263075522572186242
573450 72 18337104575513516904
58051976 100 18335137596345198517
633830 44 16370728080457310936
67856867 119 18261951972672240124
7062679 117 18411141350869316556
76465 3 17987506186561194775
9709674 26 18343308028570499486

> <PUBCHEM_SHAPE_MULTIPOLES>
339.89
11.16
1.96
0.94
8.44
0.08
0.02
3.71
2.04
-1.98
-0.12
0.78
0
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.653

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$