3821
  -OEChem-04262409213D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.0947   -2.3694    0.8733 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7758   -1.8776    1.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -1.4618   -1.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -0.2911   -0.5220 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5947    0.7771   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    1.9569   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    1.4753    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -0.7042    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    0.4187    1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    0.1244   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -0.7578    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    1.4205   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -1.1535   -2.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -0.3439    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987    1.8344   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    0.9521    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    1.1873   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    0.3250   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    2.5590   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    2.6404   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817    2.3238    1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.0567    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    0.8465    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138    0.0032    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -1.7559   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192    2.1311   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -2.0785   -3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -0.4373   -3.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -0.8328   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608   -1.0196    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    2.8366   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    1.2730    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3821

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
11
12
9
8
5
10
4
1
6
13
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.14
11 0.18
12 -0.15
13 0.27
14 -0.15
15 -0.15
16 -0.15
2 -0.57
25 0.36
26 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
4 0.47
8 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 10 11 12 14 15 16 rings
6 4 5 6 7 8 9 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>
2

> <PUBCHEM_CONFORMER_ID>
00000EED00000002

> <PUBCHEM_MMFF94_ENERGY>
48.0121

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18114454643283242456
12326174 3 17844250618445228926
12382932 28 18261962971692595289
12423570 1 11736883608469052806
12696612 119 18187081745658068832
13027679 85 17109020236735557770
14787075 74 16022557106272895592
14817 1 15820434278744216215
15557651 10 17843971570288460576
15775835 57 18059004094340772392
15852999 172 18342454837864946989
16945 1 18261674882202582217
19765921 60 14907599208522059747
20361792 2 14418132885528269633
20511035 2 18342448219125119504
20559304 39 17750530498178134785
21524375 3 18201434839198117048
21947302 44 18200883868071904113
22112679 90 16475160046934613023
23419403 2 15473649488444331338
23526113 38 17768844998911480463
2748010 2 18188784855252587765
5845 1 14542576491970504014
68419 9 17913742154560708270
7364860 26 18336832991767341538
81228 2 16839646953299306942

> <PUBCHEM_SHAPE_MULTIPOLES>
320.29
4.06
2.27
1.72
1.26
0.36
-0.98
-1.88
1.57
0.17
0.11
-0.63
0.7
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.351

> <PUBCHEM_SHAPE_VOLUME>
181.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$