44142144
  -OEChem-04262413163D

 35 39  0     0  0  0  0  0  0999 V2000
   -3.2928   -2.6955    1.1956 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    1.0809   -1.5136 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -0.7886    1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -0.7349   -0.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    0.9308   -1.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366    3.0397   -0.1768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    2.4229    0.9155 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    3.7701    0.9468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    3.3889    1.6109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -1.6551    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -1.5019    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -0.8195   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -1.6581   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -2.0549   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312   -0.8819    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -1.2884    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -2.7066    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181    0.3350   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -1.8687   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   -0.2927    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285   -1.2883   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -0.5151    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182    0.3654   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    2.2221   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    3.1943   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -2.6689   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288   -3.4855    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301   -2.4673   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    0.3069    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   -1.4431   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -0.0772    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    0.8628   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    3.5266   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    3.9394   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    2.2315   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  2  0  0  0  0
  5 18  2  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 26  1  0  0  0  0
 15 20  2  0  0  0  0
 17 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44142144

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
62
35
46
58
47
49
51
54
36
61
60
31
63
40
52
66
37
53
55
27
26
48
59
38
64
45
3
65
41
39
19
23
16
43
22
44
2
56
5
4
42
29
24
57
50
8
6
10
9
12
34
32
7
28
13
11
20
33
30
17
18
25
14
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
11 0.14
14 -0.15
15 0.14
16 0.3
17 -0.11
18 0.41
19 -0.15
2 -0.16
20 -0.15
21 -0.15
22 -0.15
23 0.47
24 0.24
25 0.26
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.28
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.62
6 0.31
7 -0.34
8 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 5 acceptor
3 4 5 23 cation
3 6 7 24 cation
5 1 10 12 16 17 rings
5 3 11 13 14 15 rings
5 6 7 8 9 24 rings
6 13 15 19 20 21 22 rings
6 4 5 12 16 18 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
02A18E4000000001

> <PUBCHEM_MMFF94_ENERGY>
47.8814

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.856

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17691125934108995241
10498660 4 18193269685482569268
1100329 8 18267597822888473529
11112241 14 17127587011390334328
11578080 2 13769654177920089548
11646440 116 18339932532711104291
12035758 1 18335979843985550211
12166972 35 17821733806252191542
12236239 1 16370727019521683174
12422481 6 17976511104807100224
12788726 201 18195802968736292832
13140716 1 18115597092400904371
13149001 5 18262501685224744895
13402501 40 18339348739023062312
140371 6 18340216210325542398
14713325 29 18124894360788120630
14787075 74 18335412474315621751
14790565 3 17904483996009481085
14955137 171 18342749528582978683
15230672 131 17472697409687729396
17357779 13 18272644615392200592
20510252 161 18190739739281472975
20600515 1 18260534607272191636
20642791 239 17895490162607945900
20715895 44 16594468646612764869
20905425 154 17901960955793121175
21033648 29 17774712113100515131
23175994 123 18342179968521739195
23402539 116 18338786845431629518
23419403 2 17972578133853700319
23557571 272 18339366258242427950
23558518 356 17836088870812924086
23559900 14 18335698385771775446
3298306 158 17977389661499318180
350125 39 18259985981736361605
469060 322 17387438782033102633
5312544 6 16825580390171575973
81228 2 18195536882611423282

> <PUBCHEM_SHAPE_MULTIPOLES>
486.43
7.91
4.22
1.4
1.89
4.15
0.03
-4.54
-0.99
0.3
1.14
0.09
0.37
1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1071.69

> <PUBCHEM_SHAPE_VOLUME>
264.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$