5081
  -OEChem-04262418183D

 38 40  0     0  0  0  0  0  0999 V2000
   -1.6569   -2.6741   -1.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142    0.7197    0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -1.1081    1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    0.8329   -0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -2.1479    0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    1.6963   -0.6308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    0.5282   -0.2696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376    0.5387    0.8963 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.1563    0.5477    1.9581 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.2144   -0.0417    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814   -1.2409    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.7026   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -0.5504   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.5027    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -1.8757   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.8812   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    1.8797   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -0.5863   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -3.4056   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894    0.5889   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479    1.8198   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164   -0.0423    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.2323    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626    1.2024    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -1.7553    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -0.9658    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    2.7392   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.8650   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -1.5403   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -3.9734    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -3.1866   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -4.0057   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    2.7432   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    0.1458    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2706   -0.7523    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619    0.8600    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216    1.3134   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950    2.1966    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5081

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.33
11 0.48
12 -0.02
13 0.09
14 0.14
15 0.54
16 0.04
17 -0.15
18 -0.15
19 0.3
2 -0.43
20 0.18
21 -0.15
22 0.81
23 0.28
27 0.15
28 0.15
29 0.15
3 -0.57
33 0.15
4 0.33
5 -0.66
6 -0.57
7 -0.5
8 0.69
9 -0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
3 4 6 16 cation
5 4 6 10 14 16 rings
6 12 13 17 18 20 21 rings
7 4 5 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
000013D900000001

> <PUBCHEM_MMFF94_ENERGY>
65.149

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18273497866696468945
10411042 1 17689430907416723366
10493431 412 18411415107420654510
1100329 8 18338796839604067361
11578080 2 13972593177894923096
12236239 1 17967808354176675300
12390115 104 18129388111285432560
12592029 89 18337114475386883811
12788726 201 17703508792774397392
12838862 33 18265592382024255925
13140716 1 18265616657495462697
13533116 47 17489590005360848462
13540713 4 17973729078453317493
13583140 156 17168131326955198391
13914758 101 14404914557229698346
14341114 176 18113622252988416003
14790565 3 18410295791810128652
14955137 171 18334304153641355912
15042514 8 18265332983638213663
15196674 1 18263074427429216260
15849732 13 18040154020129283756
1813 80 16950566520039121846
19141452 34 18341890827133855022
19591789 44 18194114110608139846
20261772 1 18408882940858317633
21267235 1 18187368697303364944
22182313 1 18120086191727586247
22224240 67 18412545418722971697
23402539 116 18271798060052957564
23558518 356 17829891284407195174
23559900 14 18059003008473812248
25147074 1 18191309475198702948
2748010 2 17833253243225622623
3178227 256 18334024899231582401
335352 9 18409726296072821396
34934 24 18187919600042274266
350125 39 18408038524349919380
465052 167 17676493825869713345
5104073 3 18192139607052648088
5265222 85 18268435810200166436
5385378 56 18271532991709288882
59755656 520 17846498127818518847
6669772 16 18202285762751827046
7226269 152 17917994983568921328

> <PUBCHEM_SHAPE_MULTIPOLES>
446.41
12.79
2.59
1.01
7.96
2.08
-0.27
-6.15
-4.39
-0.09
0.72
-0.93
0.1
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.891

> <PUBCHEM_SHAPE_VOLUME>
244.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$