3845
  -OEChem-04192408273D

 21 22  0     0  0  0  0  0  0999 V2000
    0.5072    2.8307    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -1.7554    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    0.3883   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -1.0558    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -0.7784    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.5573   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.0465    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    1.6511    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -1.8077    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    1.2604   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.8573   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   -1.5089   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -0.1811   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.4115   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -2.0160    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    2.0560   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -2.8477    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    1.8844   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -2.3135   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.0441   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -2.0410    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3845

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 0.71
15 0.4
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.5
3 -0.57
4 -0.6
5 0.1
6 0.09
7 0.11
8 0.47
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 14 anion
6 4 5 6 7 8 10 rings
6 5 6 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00000F0500000001

> <PUBCHEM_MMFF94_ENERGY>
41.9261

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334574624763947035
10219947 1 18342459244137493206
10618630 7 18409730621373692446
10967382 1 18410573989531022342
11132069 177 18411412908344619106
11471102 20 18410006645984150565
11806522 49 18267017443825610271
12032990 46 18410862048740174494
14251717 144 18338792428835963975
14325111 11 18410575110448739427
15536298 74 18272370888700080664
16945 1 18338799030058143012
17990270 104 18336545035663836763
193761 8 17545884192795232774
20201158 50 18335420162133007931
20645477 70 18412259511108442175
20871998 184 18058161718151991828
20871998 22 18270971128535314382
21267235 1 18411147908799515975
21501502 16 18194406585122280224
221490 88 18119814861501084155
2334 1 18410573955123622822
23402539 116 18341602716390655806
23463225 33 18410293588396187134
23552423 10 18188777137022212038
23559900 14 18195800774852172482
2748010 2 18339355262814608356
3071541 12 18267026248176510900
3071541 158 18260265269636046717
3312278 4 18410014316616399563
34934 24 18410845543154358775
528886 8 18411976975137327858
53812653 166 18270676579809965120
63268167 104 18411705412802627233
7364860 26 18197497535156076328
81228 2 18120949303818043936
8809292 202 18260271849589260595

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
5.52
2.18
0.59
2
0.78
0
-1.93
0
-0.28
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.224

> <PUBCHEM_SHAPE_VOLUME>
141.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$