4496
  -OEChem-04192423093D

 35 37  0     0  0  0  0  0  0999 V2000
    0.1409    4.4382    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -3.5155    0.0736 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3851   -3.7753    0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    2.4592   -0.5140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    1.7529    1.1099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -3.0578    0.3932 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4601    0.1984    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    1.0533   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    0.6510    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489   -1.1566    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    0.4805   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    2.6060    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    3.2546    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -0.2000    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -1.6863    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.8709   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    3.1115   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.9898   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -0.1936    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863   -1.7854   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -0.9893    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -1.7851   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -1.7868    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    1.0812   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    3.3897    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    2.0862    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -1.2454   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    2.4722   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    3.3263   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    4.0603   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.9893   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    0.4110    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -2.3994   -2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644   -0.9905    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161   -2.4034   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
4496

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.15
12 0.31
13 0.57
14 0.09
15 0.13
16 -0.15
17 0.3
18 -0.15
19 -0.15
2 -0.52
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
27 0.15
3 -0.52
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.48
5 -0.7
6 0.91
7 0.09
8 0.12
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 5 acceptor
6 14 18 19 20 21 22 rings
6 7 8 10 11 15 16 rings
7 4 5 7 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0000119000000002

> <PUBCHEM_MMFF94_ENERGY>
93.9834

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17615698770174984965
10165383 225 17396448442172423493
108634 29 16324834851513161750
1100329 8 18122342651939424768
11578080 2 17915437463778012081
12293681 160 17841172235070114208
12553582 1 18412824655595121999
12730499 353 17903079172742014307
13004483 165 18122051010284787003
13140716 1 17980757465366808515
13533116 47 18267862964764167647
13681431 1 18262220179771624402
13911987 19 18043553779044242380
14787075 74 17987512800784495872
15375462 189 18343026622677171379
16945 1 18334575801595496455
19591789 44 17545330030060439459
20291156 8 18341050713981980087
20775438 99 17545545363442483277
21452121 199 18337092493628166594
22112679 90 18270131088634617498
2255824 54 18195242445560556839
23419403 2 17250554055241149992
23598291 2 18129398119012367037
23728640 28 17257363051368024795
238 59 18051131698613033163
25 1 17978515565458352829
257057 1 18340199679059931600
3091708 16 9068238131771978241
34934 24 18341051817883170081
352729 6 17044575107141927265
458136 41 18046637973252515723
474 4 17907292509578453933
484989 97 17614853241443974138
6442390 28 17400086760593076699
6992083 37 17835536924423277440
7097593 13 18413672413799345959
7364860 26 18057319702761959025
81228 2 17831559995107779464
9981440 41 15759631968697075856

> <PUBCHEM_SHAPE_MULTIPOLES>
420.2
5.94
4.87
1.22
7.73
2.41
-0.18
0.35
-2
-5.56
1.18
0.18
-0.39
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
923.199

> <PUBCHEM_SHAPE_VOLUME>
224.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$