12460
 OpenBabel05082101303D

 31 32  0  0  1  0  0  0  0  0999 V2000
    0.7732    1.8592    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -0.4793   -0.4606 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -0.4221    0.8941 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3772    0.5718    0.9446 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5438    0.8741   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    1.8000   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -1.7921    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    0.1827    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272   -1.3654   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    0.7117    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -0.7033   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840    0.3545    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829   -1.0604   -1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532   -0.5315   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -0.0077    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    0.7403    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    0.8483   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.2762   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    2.8155   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    1.4989   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -2.3852    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -2.3792    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -1.6769    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -1.0894    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644   -1.3394   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -2.4078   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    1.4048    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -1.1300   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    0.7669    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -1.7480   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -0.8089   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  1  0  0  0
  4  8  1  0  0  0  0
  4 16  1  1  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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12460

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.81
27 0.15
28 0.15
29 0.15
3 0.27
30 0.15
31 0.15
4 0.42
5 0.27
6 0.28
8 -0.14
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000030AC00000003

>  <PUBCHEM_MMFF94_ENERGY>
38.2427

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17988659496564068716
107287 299 16660365874341820779
11031198 65 17385722499868507223
11578080 2 18125129711594354544
11769659 78 17846775200258676103
12326174 3 17386548233095764152
12423570 1 17624449413900628968
12932764 1 18334848429467098045
14128692 85 18273214196580006624
14993402 34 18343304730135407581
15219459 52 18342179981074247383
15775835 57 18411144670626140709
16752209 62 17917983950562373767
16945 1 17894349955958941312
18186145 218 17894920637080342118
18522853 295 17346324816781760527
19422 9 18341622520363284783
19786989 88 17240770643504942828
20361792 2 18336252445227465318
20645476 183 18410852170790271111
207724 885 18343308032912575487
20820808 20 17968382346116630664
22112679 90 18200601297730898616
230 275 13479398475036910399
232386 152 17632573855383573926
23402539 116 18262801753479019414
23463225 33 18059018280480614014
23552423 10 18199178667360587695
23559900 14 16773242786743855926
23598291 2 18411989044116904805
25 1 17821454559941273480
2748010 2 16029873290861502475
3060560 45 17822284712589949654
369184 2 10591770874397874941
528886 8 18040721406493784096
549884 4 18409449227732439037
63268167 104 18408890667256823060
7364860 26 17702374233638537608
74978 22 18130782408462372693
77492 1 18342182154396173425
8030462 33 18340480175190098705
81228 2 15585644673244392370

>  <PUBCHEM_SHAPE_MULTIPOLES>
277.26
5.24
1.7
1.32
1.84
0.19
-0.07
-0.99
1.3
-1.11
-0.05
0.02
-0.24
-0.76

>  <PUBCHEM_SHAPE_SELFOVERLAP>
573.435

>  <PUBCHEM_SHAPE_VOLUME>
158.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
