65697467
  -OEChem-04232417023D

 38 39  0     0  0  0  0  0  0999 V2000
    4.7297   -0.5773   -0.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2470   -0.4409   -0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    1.6686   -0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    1.0429    0.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -0.8400    1.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    1.9902   -0.6611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    0.3040    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.7886    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    0.6671    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.0518    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -0.5833   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039    1.5453    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -1.1304    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465   -0.0775   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -0.9557   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365    1.1730    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -1.5292    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    0.4867   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525   -0.2776   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102   -1.5727   -1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4923   -1.7338   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    2.0429    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   -1.2789   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    2.5223    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -1.7373    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937   -1.9400   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289    1.8611    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -2.4420    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    2.3246   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    2.4881   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937    0.2692   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643    0.3408   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8279   -1.3802   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988   -2.2091   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8596   -2.1389   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5784   -1.8563   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1201   -2.5284   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0991   -1.8179   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65697467

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
18
24
42
28
1
7
32
34
12
14
23
25
40
48
13
41
21
16
22
35
36
26
20
8
31
29
10
46
30
4
38
33
17
43
15
27
11
44
47
2
9
5
6
19
37
39
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.43
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.16
18 0.63
19 0.28
2 -0.36
21 0.28
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.57
30 0.4
4 -0.6
5 -0.62
6 -0.9
7 0.41
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_CONFORMER_ID>
03EA76BB00000003

> <PUBCHEM_MMFF94_ENERGY>
90.952

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 10735875071404819070
10366900 7 17458341944659835521
106641 1 11311761874591359694
10693767 8 18336824179070307530
11524674 6 15410894072304788967
11545043 162 16917345918524765169
11796584 16 16988847142346370550
12011746 2 17458065967045636614
12107183 9 17760641465700420209
12236239 1 18412826897810370789
12507557 5 9727629514694491467
12670543 26 18187651258901533278
13288520 33 18131350809030057365
13540713 4 17679884862260358440
13668630 136 18413106178100972183
13685833 64 16128656361890797558
13862211 1 18187643570978522026
14251764 18 11023816284450937275
14528608 73 18187081762753353493
14576447 43 18335696143883372963
14931854 50 18260820510798398175
15048467 5 11169916095742399902
15183329 4 18335987489301909350
15461852 350 12829496969555000443
15475509 35 16630520692680637294
17834072 33 18408317796392866369
17844677 252 16989127564908517737
18681886 176 18343295994114035296
20567600 247 17704069560589351286
20612939 158 17968383432696137644
20645477 70 17604417505838003443
21054139 6 18408037424743242123
21150785 3 18410296930397688884
21267235 1 18411422830388972739
21521239 73 18409730668856073302
21637258 2 17346310475854297782
21641784 216 16733837372098987164
21709351 56 18187362125761121245
221357 26 18335137587903288412
2297311 6 17917713496234575753
23035841 295 18272090482780037955
23402539 116 18412266104051766996
23402655 69 18115019706624349609
23536379 177 17989490697627447616
23559900 14 18058156392946822513
23569943 247 18121784924667333850
25147074 1 17897443883417754832
26918003 58 13254794664085045063
29717793 49 18343865515246223700
3004659 81 18410289211666243908
33382 64 17131840828715102878
335352 9 18040721373194115054
34797466 226 17203333372661055528
351380 3 18272927259106606527
3545911 37 17894352185368799331
465052 167 16988847172727464180
474 4 17822855402143120445
4990 188 18343025463072593276
559249 180 18201720618127385501
59755656 215 17967250880006031942
7495541 125 16702297992229502736
9981440 41 17258490574831177416

> <PUBCHEM_SHAPE_MULTIPOLES>
399.62
16.06
1.74
1.06
0.91
0.1
0.22
-6.28
-6.83
-0.23
-0.13
0.5
-0.4
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.277

> <PUBCHEM_SHAPE_VOLUME>
222.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$