445404
  -OEChem-06042102423D

 37 39  0     1  0  0  0  0  0999 V2000
    2.3224    0.3006    1.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -2.1749   -1.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -2.3555    0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    2.3308    0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854    1.5487   -0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    0.2719    0.1705 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2463    1.9487   -0.2000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -1.4993    0.3757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -0.6688    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   -2.9443    0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -0.4984    0.3793 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9313   -0.9759   -0.9235 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3860   -1.1404   -0.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020    0.0359    0.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1933   -0.2180    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    1.2985   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    1.5942   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373    0.8369   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    0.6632   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    3.2972   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0109   -1.6509    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -1.3354    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -0.2148   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -1.1712   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983   -0.2041    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    1.6414   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.1409   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    2.2579   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -1.9936   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -2.4057    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -2.3104    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    3.9758   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    3.3166   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    3.6240    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    2.4591    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -3.6917    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -3.1897    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  2  0  0  0  0
 10 21  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
445404

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.85
11 0.79
12 0.28
13 0.28
14 0.28
15 0.45
16 0.28
17 0.65
18 0.28
19 0.85
2 -0.68
20 0.51
21 0.55
28 0.15
29 0.4
3 -0.68
30 0.4
31 0.4
35 0.4
36 0.4
37 0.4
4 -0.68
5 -0.57
6 -0.76
7 -0.76
8 -0.55
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 8 donor
1 9 donor
3 6 7 17 cation
5 1 11 12 13 14 rings
5 6 7 15 17 18 rings
6 8 9 15 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0006CBDC00000001

> <PUBCHEM_MMFF94_ENERGY>
57.0517

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17989480805917046297
10498660 4 18407759235395115101
10608611 8 18339921511477181020
10616163 171 18411984671597467902
1100329 8 16753252312104179315
11132069 177 18409446990070412553
11405975 8 18410575041961534154
12173636 292 18191020110689043773
12553582 1 18120674666809355799
12633257 1 18198629826100622402
13140716 1 18411709759510205267
13214271 11 18340482365328040173
13224815 77 18413111666842075830
13296908 3 18410294717830460035
14223421 5 18410854352390706724
14289901 80 18261115166691675488
14787075 74 17753328965713568786
15196674 1 18410293618292146611
15219456 202 18342739615407803058
15375358 24 18412823573347161887
15375462 6 18410856577357735526
16945 1 18263363603588276177
17492 89 18335139782679595162
18186145 218 17676485021218463238
19141452 34 18272094924668025451
19591789 44 16462500300175082669
200 152 17203036379592353927
20510252 161 18268990882619642521
20645477 70 17845934035235245366
221490 88 18412551990065554510
23402539 116 18261104197366371734
23557571 272 18336838570887544110
23558518 356 18261400996475509104
23559900 14 18339640036743031018
2748010 2 18338227297439972321
34934 24 18408879655329661931
474 4 17168438163545428884
5104073 3 18410576179885086570
58051976 378 18412542102839595820
7097593 13 17753875135367343986
7364860 26 17906175401532924369
81228 2 18189350004002625817
8809292 202 18338519633935488851
9709674 26 18270121188751292358

> <PUBCHEM_SHAPE_MULTIPOLES>
377.92
8.16
3.08
0.83
1.67
0.48
-0.09
-0.14
0.43
-1.09
-0.19
0.4
-0.16
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.545

> <PUBCHEM_SHAPE_VOLUME>
206.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
