101365
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.7953    0.1135   -0.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    0.6868    1.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517    1.9761   -0.5243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    0.6120   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -0.2447    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -1.5882    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    0.1252   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    0.2326    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -2.0748    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -1.2181   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -0.1034   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    2.8709    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -1.3880    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -2.2660    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    0.7822   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    2.3945   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -3.1207    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929   -1.5971   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145   -0.1867   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    0.7567   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    2.6037    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    3.8866    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    2.9084    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034   -1.6452    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -1.3125    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -2.2158   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  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 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101365

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
11
14
10
18
5
7
24
23
25
16
4
3
17
27
19
2
8
12
26
20
6
15
13
21
22

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 0.28
12 0.37
14 0.15
15 0.15
16 0.4
17 0.15
18 0.15
2 -0.57
3 -0.87
4 0.1
5 0.09
6 -0.15
7 -0.15
8 0.63
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 3 donor
6 4 5 6 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00018BF50000000B

>  <PUBCHEM_MMFF94_ENERGY>
55.0717

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18336269045635104827
12423570 1 17551778644445734251
12524768 44 17832135396456241195
12716758 59 18197213646771326442
13024252 1 17676215666829385423
15219456 202 18129372855935500472
16945 1 18338514140571817619
17990270 104 17979069715076044849
193761 8 17689433789665826063
20201158 50 18201723937863259974
20711983 138 18343303695095891979
20711985 344 18340201899615974601
20871998 22 18193837278438101227
21061003 4 16988850458134910530
22213442 358 18123192569515588902
22802520 49 18343019986498732434
23402539 116 18340477868370668029
23552423 10 18041842929728848614
23557571 272 18342747321106899860
23559900 14 18340481185008612170
2748010 2 18193544782580375759
369184 2 12031793539060383719
6992083 37 17825115800887189724
7364860 26 17764313133966905177
81228 2 18411145701186215720

>  <PUBCHEM_SHAPE_MULTIPOLES>
250.81
4.62
2.42
0.87
3.1
1.3
0.08
-2.2
-0.82
-1.08
0.36
0.29
0.13
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
513.641

>  <PUBCHEM_SHAPE_VOLUME>
145.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
