4138
 OpenBabel05082101303D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -3.9448   -1.0257    0.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839    1.1162    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693    1.9873    0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -0.4808   -0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    1.3132   -0.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159    0.0428   -0.3114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0520   -0.1474    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -0.2330    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -1.0582   -1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    0.1198    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    0.9274    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -1.4703    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    0.8482    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -1.5494   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034   -0.3902   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    0.6644    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -1.0551    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -1.0174   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -0.9815   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472   -2.0525   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249    1.4596   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    1.2740   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    1.8940    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -2.3797    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -2.5207   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814   -0.9419    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    1.7466   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -1.4138   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4138

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
14
12
17
22
9
21
19
11
7
16
1
10
5
13
18
6
15
8
20
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 0.66
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
2 -0.57
21 0.36
22 0.36
23 0.15
24 0.15
25 0.15
26 0.5
27 0.45
28 0.45
3 -0.53
4 -0.53
5 -0.99
6 0.33
7 0.14
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 cation
1 5 donor
3 1 2 10 anion
6 8 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
18

>  <PUBCHEM_CONFORMER_ID>
0000102A0000000C

>  <PUBCHEM_MMFF94_ENERGY>
34.0038

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334289855732241741
11031198 65 18409453595840643118
11132069 177 17603302682989114949
11401426 45 18272646840654862354
11471102 20 18412260614735208128
11715629 250 18336816554801133052
124424 183 12751517370855145614
12932764 1 18341317938172384302
13214271 11 18187642539980629437
13221675 6 18342174440571690655
13581323 91 15213014964147617018
14115302 16 17275100634918940078
14325111 11 18410572915767943577
14415576 193 18409732863209672284
14911166 2 18411992347405541966
15219456 202 18334860545074013595
15775835 57 18271806864725280172
16752209 62 16773235068318457545
16945 1 18335968814425124426
17834072 33 18342171185740692047
17844478 74 18259706687922438097
18175812 5 18260832604961748639
18186145 218 18260260850114250488
190213 19 17703791409711046795
19422 9 18060418057825398959
200 152 18131349695894939155
20645476 183 17988918968428928231
20645477 70 18273213066961663383
21119208 17 17989207023258196766
21730867 7 18335701620029998170
22802520 49 18044082471689930212
22854114 111 18409726266224048280
23402539 116 17458058261732129598
23402655 69 18342458123240784180
23557571 272 16877940512596326695
25 1 18335700516307903114
5104073 3 18409167718585804049
74978 22 16630230511392987547
77779 3 18411140234082887051
81228 2 16881609784387482898

>  <PUBCHEM_SHAPE_MULTIPOLES>
280.23
7.34
1.57
0.92
1.47
0.16
0.13
0.69
0.26
-0.72
0.1
0.45
-0.11
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
583.939

>  <PUBCHEM_SHAPE_VOLUME>
159.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
