2319
  -OEChem-04262409133D

 39 39  0     1  0  0  0  0  0999 V2000
   -4.0925   -0.8684   -1.3009 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881    1.1795   -0.6140 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792   -0.4614    0.7998 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080    3.5309   -0.2744 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2409   -3.3681    1.0645 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6776    2.5552    0.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -2.2721    1.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.1477    0.7840 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.4472    2.5134    0.0507 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4242   -2.3089    0.9865 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8122   -0.0722   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -0.4031   -1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    0.1029    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    0.4086    2.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -0.6908   -2.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305    1.2664    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -1.1054    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    0.8706    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    0.0148    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    1.2225   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -1.1491    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -1.0809   -3.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -0.0319   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363    0.8128   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -0.9010    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    0.4260   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -1.2914   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    1.1866    2.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.4833    2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -1.5036   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    0.1946   -2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    0.0936    1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.7753    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    1.1181    3.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    2.1179   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -2.0749    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -0.2786   -4.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -1.2782   -4.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -1.9855   -3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
2319

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 0.91
11 0.37
13 0.1
14 0.37
16 0.13
17 0.13
19 -0.14
2 -0.34
20 -0.15
21 -0.15
23 1.16
3 -0.34
35 0.15
36 0.15
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.84
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 22 hydrophobe
1 4 acceptor
1 4 anion
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 8 cation
6 13 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000090F00000001

> <PUBCHEM_MMFF94_ENERGY>
91.9807

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.834

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18269853058702369232
10967382 1 18335124432228251609
11578080 2 13467563164878416002
11640471 11 16806467949033550046
12553582 1 18334858295091568057
12596599 1 18060140933967076551
12617007 42 18270418151496123573
13140716 1 15956114757194699713
13149001 5 18047781426347715174
14115302 16 17530679926799399760
14289901 80 15841259433233767763
14790565 3 18334575762962935800
14863182 85 18260540095961393026
15664445 248 18340497681055363036
15848702 105 16807604869420447830
16945 1 18335133211463079905
17980427 23 17767378525140835976
18186145 218 18343588443038135787
19765921 60 16590019228208692684
20233049 118 18040431109596192548
20511035 2 17622707035836867392
20600515 1 18337379543752320552
20645476 183 16733274554841314154
20691752 17 18335991878104163584
20905425 154 18125428718621473746
2334 1 17829884696285922931
23402539 116 18268967908680755528
23419403 2 17557456389627560746
23526113 38 18198366068053872766
23559900 14 18337679711090828188
2748010 2 17972884945195657763
2818148 4 17834983891823551835
298252 57 16807324459822506150
3060560 45 18336535097320692239
394222 165 16588322600030819236
484985 159 15473714428434049334
5262128 65 18129398110063710637
633830 44 18412550933524497493
84936 31 16917345944215687796

> <PUBCHEM_SHAPE_MULTIPOLES>
413.09
6.27
2.83
2.54
6
0.34
0.39
-0.85
1.36
-2
1.14
-2.37
-1.69
2.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.84

> <PUBCHEM_SHAPE_VOLUME>
237.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$