1585264
 OpenBabel05082101313D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.9803   -1.7244    0.2769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    1.9550    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    1.8508   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    0.6719    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    0.8956   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    0.7278    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -0.5415   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    1.1893    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -0.4585    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -1.7277   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304   -0.1402   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160   -1.6861    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -1.0119   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    2.2732    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    2.7419   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    1.5644   -1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194    2.8465   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632    1.6787    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -0.7375    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    2.2634    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.8973    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    0.6900    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -0.4263    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -2.6865   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623   -0.3309   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -2.6100    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1585264

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
14
10
13
6
4
5
11
3
7
1
9
15
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 -0.15
11 -0.09
12 -0.15
13 0.49
18 0.15
19 0.15
2 0.14
23 0.15
24 0.15
25 0.15
26 0.15
3 0.14
4 -0.14
5 -0.28
6 -0.15
7 -0.15
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
6 4 6 7 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
001830700000000E

>  <PUBCHEM_MMFF94_ENERGY>
41.3972

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18409167718538271860
11769659 78 18341612659076129783
12032990 46 18335707178092225627
12932764 1 17488189385933136165
13296908 3 18337109063717255291
13571099 22 18409726296447172525
16945 1 18199201602185495405
17804303 29 18343026553614439380
17990270 104 18192151718237929805
20361792 2 17458058278933084932
20559304 39 18121785194785204701
20645477 70 17972309887872275823
20711983 138 18412263939013560585
20711985 365 18409451345230762117
20871998 22 18336545022663143569
22721475 48 18341339911425459382
22959321 94 18262231119507209554
232386 152 18411706461107028454
23463225 33 18410017649489974343
23552423 10 18046915050087724485
23559900 14 18268705027255720442
2748010 2 18411698828728486725
568465 68 17417523627824487242
7364860 26 18195813092169829724

>  <PUBCHEM_SHAPE_MULTIPOLES>
262.55
6.05
2.18
0.84
1.12
0.01
-0.11
3.3
-0.43
0.33
0.01
0.43
-0.21
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
536.006

>  <PUBCHEM_SHAPE_VOLUME>
149.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
