13118
  -OEChem-05062411183D

 38 39  0     0  0  0  0  0  0999 V2000
   -3.7296   -0.9600   -0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -1.1642   -0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4595   -3.1420    0.0391 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3281   -3.2035   -0.5645 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3035   -3.5121   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -2.4351   -2.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733   -2.7048   -0.0359 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2973   -2.5228   -0.8442 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0884    2.6840   -0.1783 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    3.3001   -0.2350 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    5.4975   -0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    5.2268   -0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    0.3876   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.6188    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    1.1316   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    0.2007    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811    0.8988    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -0.9490    1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    1.3882   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    0.5566   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    0.5250   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -1.3298    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -1.8678    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8437   -0.2230    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656   -1.7671    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    4.6031   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    2.2144   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.5826    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2628    1.9406    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -0.6498    3.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -0.5233   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818    0.1767   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9213   -0.2181    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485   -2.2236    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    6.4984   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    5.1783   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    6.2374   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138    4.6934   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 10 26  2  0  0  0  0
 11 26  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 26  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  3  0  0  0
 15 27  1  0  0  0  0
 16 21  2  3  0  0  0
 16 28  1  0  0  0  0
 17 24  1  0  0  0  0
 17 29  1  0  0  0  0
 18 25  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  CHG  4   3  -1   4  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
13118

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
49
19
61
38
48
45
50
31
39
20
27
44
53
36
46
21
17
35
54
58
47
5
28
14
55
29
51
8
40
6
11
4
10
59
22
26
16
25
42
7
3
52
33
30
43
13
56
15
37
57
9
41
18
34
24
2
12
23
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.28
10 -0.45
11 -0.85
12 -0.85
13 0.09
14 0.09
15 -0.11
16 -0.11
17 -0.15
18 -0.15
19 0.42
2 -0.28
20 -0.14
21 -0.14
22 0.22
23 0.22
24 -0.15
25 -0.15
26 0.55
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.4
37 0.4
38 0.4
4 -0.52
5 -0.52
6 -0.52
7 0.96
8 0.96
9 -0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 11 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
1 9 acceptor
4 10 11 12 26 cation
5 1 13 17 22 24 rings
5 2 14 18 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000333E00000001

> <PUBCHEM_MMFF94_ENERGY>
65.5289

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.288

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18336825420679177269
11056379 131 18049725109893176340
11763715 3 18190761747269112308
12107183 9 18411705349328093209
12342043 65 17702101366599454478
12516196 113 18408318878492575120
12788726 201 17971193616933763432
13009979 54 18202292385549082321
13533116 47 18118119397923603035
13673619 4 17774158986364591866
13690498 29 18040720221351686797
13785724 45 18412267211679010833
13955234 65 18121780805555969201
14251740 57 18341327872706144202
14251764 30 18340768135531042174
14420673 8 18340489972253802043
15537594 2 18040715810426094363
17492 89 18339079423494444339
1813 80 18341612586035695172
18222031 100 18409166576156079544
20028762 73 17906167713288666096
20286276 3 18336266868524295281
21424621 283 8934706795618168222
22849341 161 18337969899939718961
22950370 63 18410014303831691876
23559900 14 18339071688232113577
249999 5 18194396929556582673
2916195 48 7853558115532000622
3004659 81 18041000605185385118
4409770 3 17827345584836445405
5104073 3 18270688696745995049
613672 6 18266997519160737087
621550 5 18059285449554524736
6700243 42 17698189278483839964
77188 2 18410291393816572892
7970288 3 18337670806754088358

> <PUBCHEM_SHAPE_MULTIPOLES>
469.97
15.15
6.37
1.09
6.2
10.14
-0.1
-22.09
0.69
-2.31
1.23
-2.18
-0.76
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1001.015

> <PUBCHEM_SHAPE_VOLUME>
260

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$