21238383
  -OEChem-04262414153D

 40 41  0     0  0  0  0  0  0999 V2000
   -1.1983   -2.3432   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    2.8620    0.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    0.1983    0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -0.6125    0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -0.6364    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    0.2244    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -0.5912    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    0.8321   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -0.1311    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090   -1.6832   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    1.7575   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -0.6845   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -1.1489   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    0.6726    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943    1.1652    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    1.6642    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -1.6184   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963    1.0992    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244   -1.1911   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239    0.1651   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -1.2519   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -1.3324    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    0.9544   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.7744    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063    0.0341    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   -1.0521    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904    0.1260   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058    1.4727   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -1.6165   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891   -2.3715   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182   -1.2988   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038   -2.2961    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296    2.4250    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786    1.2134   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1148    2.3898   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    1.9357    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899   -2.6815   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536    2.1514    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261   -1.9168   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586    0.4951   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21238383

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
31
30
44
20
6
9
2
46
41
37
5
42
39
28
21
47
32
16
40
14
43
38
27
29
36
15
35
11
10
12
18
25
26
3
7
13
33
22
19
24
34
4
8
17
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
12 0.09
13 0.47
14 0.09
15 -0.14
16 0.47
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
29 0.4
3 -0.81
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.87
40 0.15
5 0.27
6 0.37
7 0.27
8 0.27
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
6 12 14 17 18 19 20 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0144126F00000001

> <PUBCHEM_MMFF94_ENERGY>
46.9094

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18195805405033042159
10595046 47 18408323289819633192
10730089 173 18411703205506058484
10968037 39 18408604794523478909
11315181 36 18334295366312211888
11524674 6 16200431381551300791
11578080 2 17025984131354364831
12107183 9 17615118893961016530
12166972 35 17894352176905868412
12236239 1 18040997345046452118
12390115 104 17844540915876025497
12596602 18 17676488375630087386
13167823 11 18335980892231999962
13288520 33 18413106165405707543
13533116 47 18335419063375741242
13862211 1 18341608252772311791
14251764 18 18343304786624207611
14528608 73 18333454266050737932
15042514 8 18339360876780586323
15183329 4 18411706461370746262
15196674 1 18410292514775740848
17834072 33 18334294271264278348
17844677 252 18411143511417435272
20645477 70 16558759962639534054
21236236 1 18343301427669833201
21267235 1 18410577323280303379
2297311 6 18202009836413406309
23035841 295 18411136926995115915
23366157 5 17973730172889918467
23402539 116 18342450457061706279
23522609 53 18127157296777115817
23557571 272 17988935443939279956
23559900 14 18341886454593767369
3004659 81 18408605843170907674
335352 9 18340483457373346751
34797466 226 17846509179255122908
350125 39 18411419510042318497
4073 2 17822859796791327210
4214541 1 18411417268068753312
4325135 7 18409168835768021140
474 4 17386293207218875404
474229 33 18413387627128602071
5104073 3 18410292519244704440
542803 24 18113336423104725418
54446538 1 18334293141883162280
559249 180 18265327322924071626
59755656 215 18340205189508701998
67856867 119 18189900992504185852
7495541 125 17988918994525474144

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
15.5
2.14
0.74
16.79
0.45
-0.02
-0.77
-1.29
-0.48
-0.09
0.59
0.06
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.807

> <PUBCHEM_SHAPE_VOLUME>
220.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$