144
  -OEChem-04192406533D

 28 29  0     1  0  0  0  0  0999 V2000
    2.5514   -2.7287    0.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -0.7099   -1.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662   -2.1310   -0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    2.4753   -0.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362   -0.1207    0.6550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    1.2266    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781    0.8031    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781    0.4143    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    0.2604    0.0105 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6697    1.2217   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    2.4882    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -0.9347    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508    0.7456   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -1.4247    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -0.5958   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -0.9896   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368    1.6549    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    0.0413    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    1.0162   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599    3.3940   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    3.2705   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -1.5846    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    1.3903   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -0.9914   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.3944   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343    0.6892    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -3.1591    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489   -1.5212   -2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
144

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 -0.15
11 -0.3
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 0.66
2 -0.65
20 0.15
21 0.27
22 0.15
23 0.15
24 0.15
25 0.36
26 0.36
27 0.45
28 0.5
3 -0.57
4 0.03
5 -0.99
6 -0.18
7 0.18
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
3 2 3 16 anion
5 4 6 8 10 11 rings
6 8 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0000009000000003

> <PUBCHEM_MMFF94_ENERGY>
22.1592

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.896

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18409732867504483754
11321824 6 17980183198069040982
11578080 2 17986646247692816553
12553582 1 18411133602389910654
13221675 6 18341620321229123023
14178342 30 18196919179286560683
15001771 113 18413106194927211721
15375462 189 18411986870615227995
16945 1 18409161138564303112
18619055 16 18337103471585569845
20291156 8 18411983533336227786
20871998 184 17910108015022083492
21634736 98 18197785603271193692
22445834 79 18412832390851769089
2255824 54 18192153904508386172
22802520 49 17677033669010235509
232386 152 17918275371892278532
23388829 49 18409730651660353880
23402539 116 18411701019826595388
23419403 2 14067045671716555768
23463225 33 18341054025496243079
23552423 10 18267865175832853381
23598291 2 18199762486560574621
34934 24 18412543201976963016
465052 167 18341626953423922011
53812654 25 18201433645075688160
6338986 31 18337657621240646522
7364860 26 18129379474142883256
90525 40 18199753531379273309

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
5.24
2.52
0.99
1.62
0.05
0.21
-2.1
0
-0.9
-0.04
0.38
-0.14
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
652.587

> <PUBCHEM_SHAPE_VOLUME>
166.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$