4021378
  -OEChem-04192409153D

 36 38  0     0  0  0  0  0  0999 V2000
    4.9400    0.1169    0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    2.5126   -0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    3.0225   -0.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -1.2602    0.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -0.2809    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    0.1143   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    0.7346   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -1.4945    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.1789    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890    0.5738   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778   -2.1878    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   -0.1802   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -0.0769    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    2.1562   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969   -0.3198   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451   -1.7498   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -0.0808   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.0238    1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    0.0213    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789   -0.5190   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261   -0.9472   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -2.5070    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091    1.6336   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -3.2392    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -0.2517   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -0.0731    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290    0.0081   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863   -2.4321   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830   -0.0583   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    0.1031    2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718   -1.4194   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    0.1880   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    3.4862   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6251   -1.4303   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5785   -0.0840    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023   -1.6443    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  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 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4021378

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
5
4
7
14
11
8
9
6
3
16
12
13
2
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.11
11 -0.18
12 -0.15
13 -0.15
14 0.81
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.65
20 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
33 0.5
4 0.33
5 -0.05
6 -0.2
7 -0.09
8 -0.3
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
3 2 3 14 anion
5 4 5 6 7 8 rings
6 4 6 10 11 15 16 rings
6 9 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
003D5C8200000001

> <PUBCHEM_MMFF94_ENERGY>
58.315

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18059562625912101850
10411042 1 18266179625167180567
10595046 47 18334017186239983982
11315181 36 18343025505747979346
11524674 6 16558750122147214478
12011746 2 18341886381932361245
12107183 9 17541089871432525658
12166972 35 17676210199446944052
12236239 1 17676205762645252902
12403259 415 17774994679441536592
12553582 1 18335969969950902683
12741549 16 17203887452873599824
12788726 201 18261106336133524273
12954195 1 18269840830697920680
13140716 1 18338238297162428121
13288520 33 18410857672200077007
13533116 47 17822000979030082730
13782708 43 17775284958890474014
14347332 77 18261385582333736370
14386348 63 17989490727127911190
15196674 1 18338234976467224029
16945 1 18410007715974391001
17844677 252 18412832382863402976
18222031 100 18269542996459876231
18681886 176 18188207706216348706
18927931 339 18411986857804497567
19141452 34 17775285019146662023
200 152 17095520699394495449
20028762 73 17984141728579242799
21033648 29 17346021308184991472
21267235 1 18335988657538158835
2297311 6 18411705387048641014
23035841 295 18335139790984088850
23366157 5 17681549565514173877
23402539 116 18410290319746876534
23557571 272 18272655606324631652
23559900 14 18412821382934900856
266924 1 17822848676440113002
26918003 58 16558754541568275715
3004659 81 18040712601636598126
335352 9 18409727370879956789
34797466 226 18059868290018289364
474 4 17024037149680526556
59755656 215 18410012104978008262
68521 5 18408319982452449549
7495541 125 17989205980055897664

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
12.66
2.07
0.94
14.07
1.27
0.15
-5.57
-1.46
-2.72
-0.1
0.83
-0.03
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.281

> <PUBCHEM_SHAPE_VOLUME>
221.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$