4201
  -OEChem-04242405363D

 30 31  0     0  0  0  0  0  0999 V2000
   -3.9714    0.0468   -0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -0.2076    0.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -1.2585    0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    0.0684   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.4760   -0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -2.2928    0.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    0.1557   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -0.9312   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    1.3240    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046   -1.3715   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    0.8481    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -0.1536    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    1.1960   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    1.2635   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -1.1633    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232   -0.2646    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597    0.5112   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -0.5454   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801   -1.7924   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327    2.0558    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    1.8316   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -2.0985   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -1.8826    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    0.4336    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    1.7006    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    2.0819   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    3.3273   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    2.5047   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564   -3.0461    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687    0.1757    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 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
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4201

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.38
10 0.37
11 0.37
12 0.49
13 -0.14
14 0.2
15 0.71
2 -0.79
26 0.15
27 0.4
28 0.4
29 0.4
3 -0.66
30 0.4
4 -0.17
5 -0.9
6 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_CONFORMER_ID>
0000106900000003

> <PUBCHEM_MMFF94_ENERGY>
39.5626

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412822495410915664
10922523 26 18272371983911395140
11132069 177 18337666520238979496
12173636 292 18264202505032613237
12500047 106 18336824174167938388
12932764 1 18334581204896541594
13296908 3 18341051916599014818
13380535 21 18339931424150631714
14325111 11 18338515244536856600
15219456 202 18272652376524731010
15279308 100 18339079264095338300
15375462 6 18341332287974592606
15775835 57 18115311046935093872
16945 1 18336256894998031505
17834074 16 18342179968437291166
17844478 74 18339368568512560618
18175812 5 18272089439218906326
18186145 218 18198906907373430504
200 152 17274820259469622910
20201158 50 18273498953244261630
20279233 1 18272651255591137658
20510252 161 18341894052622912185
20645477 56 18408887299986814137
20645477 70 17346321458228131326
20871998 184 18271528692852986687
21501502 16 18337105670804095210
22802520 49 18343867697342615920
23402539 116 18261664982846193022
23402655 69 18272647905158184676
23557571 272 18339369676608939142
23559900 14 18340765954009090886
2748010 2 18341043103214989850
2871803 45 18338512040338591430
4028521 119 18261666004779390877
474 4 16806180993847699644
58051976 378 18411976992475355172
6049 1 18201439211632956760
6333449 129 18410855460138717847
69090 78 18272365373782893607
7364860 26 18196655322482553608
77492 1 17167577189863211688
81228 2 18261673765827460233
8809292 202 18409733979948798058
93112 12 18411420587978142460
9709674 26 18342461413302011654

> <PUBCHEM_SHAPE_MULTIPOLES>
277.92
6.87
2.03
0.77
1.69
0.11
0.01
0.17
-1.03
-1.29
-0.07
0.4
0.03
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
577.204

> <PUBCHEM_SHAPE_VOLUME>
154.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$