1614
  -OEChem-06192615443D

 26 27  0     1  0  0  0  0  0999 V2000
    2.3146   -1.5814    0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505    0.5007   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175   -0.0487    0.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019    0.3543    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -0.0376   -0.3880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7517    0.4290    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -0.7071    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.5889    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    1.6438    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    0.6001   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -1.4166   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    1.7364   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -0.8840   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -0.3549    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    1.3251    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    0.7015   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -1.6516    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    2.5248   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004   -1.7147   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   -2.1859   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -1.4186   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    2.6710   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598    0.8579    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -0.7276    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -1.3888   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -0.9334    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1614

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
8
3
4
11
5
10
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.08
12 -0.15
13 0.56
17 0.15
18 0.15
2 -0.36
22 0.15
23 0.36
24 0.36
3 -0.99
4 0.14
5 0.27
6 -0.14
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 8 10 13 rings
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000064E00000001

> <PUBCHEM_MMFF94_ENERGY>
22.9161

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.601

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18041567914535841364
11401426 45 18408598175942049920
11471102 20 18333731329547461213
11769659 78 18130499799181850679
14128692 85 18272367607076047673
14251717 144 18408885152624082678
14350558 41 17561371659869889486
14576447 43 18269267022956632855
14911166 2 18259994777196225006
14993402 34 18342461443171233494
15477762 27 18409448115436071135
15757776 16 18335697239221423962
16945 1 18261122888985039696
18186145 218 17385438821705442507
19422 9 18342459296315404303
200 152 18411134706254242162
20201158 50 18186524297515269962
20645477 70 18409448072724073927
21119208 17 18413107260400789591
221490 88 18118692251438833683
232386 152 17489303135430090157
23402539 116 18336539439706617302
23402655 69 18335419050021354045
25 1 17822004277443366771
2748010 2 17829909967863202688
53812654 25 18271515451357841690
581208 293 18410008871009526240
63268167 104 18408605880944625945
7364860 26 18129940220830842224

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
6.24
1.58
0.82
3.12
0.19
0.01
-1.73
0.87
-0.49
0.17
0.26
-0.07
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
532.5

> <PUBCHEM_SHAPE_VOLUME>
141.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
