442988
  -OEChem-04262407473D

 40 41  0     1  0  0  0  0  0999 V2000
    0.0538    0.6935    0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898   -0.5732    1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    3.1241    0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    2.2644    0.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -2.0385   -1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458   -2.7358    0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -1.1064    1.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615    2.2519   -0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -2.4795    0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1898   -0.0577   -0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749   -0.6212   -0.0113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3508    0.7409    0.3175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9474   -0.6054   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    1.8893   -0.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1036    0.5508   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011    1.9063   -0.3917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0236   -1.9098   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -0.2824    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829   -0.2237    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -1.3903    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426    0.9967    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    1.0528   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -1.3342    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -0.1126   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    0.9214    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -0.8303   -1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -1.4447    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613    1.8047   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1831    0.5755   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    0.4204   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    2.6865   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180   -1.2691    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477    3.8381   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    1.5606    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826   -2.8759   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -2.3415    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    1.9172    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032    2.1052   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   -3.2246    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5560   -0.9575   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 22  1  0  0  0  0
  8 38  1  0  0  0  0
  9 23  1  0  0  0  0
  9 39  1  0  0  0  0
 10 24  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442988

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
35
36
25
37
32
39
6
45
48
26
29
43
41
28
19
5
1
31
7
20
51
50
8
9
13
38
21
34
27
10
40
16
42
44
22
24
17
30
11
18
47
2
49
46
33
14
15
4
23
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 -0.53
11 0.34
12 0.28
14 0.28
16 0.28
17 0.66
18 0.63
19 0.09
2 -0.68
20 -0.15
21 -0.15
22 0.08
23 0.08
24 0.08
3 -0.68
32 0.4
33 0.4
34 0.4
35 0.5
36 0.15
37 0.15
38 0.45
39 0.45
4 -0.68
40 0.45
5 -0.65
6 -0.57
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0006C26C00000003

> <PUBCHEM_MMFF94_ENERGY>
65.8922

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.216

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410293640262926852
10616163 171 18340764854012445895
11045515 52 18114177558016712261
11405975 8 18339922610904133824
11552529 35 17846777447001338435
12107183 9 17833831573520124154
12553582 1 18267570489869471891
13167823 11 18411134727813786590
13224815 77 17968094205076311864
13583140 156 17489007306693859546
14251751 93 18341044129786565983
14790565 3 18051132489315167049
15196674 1 18408323280855295112
15250474 111 18337378366762859426
15788980 27 18411418401766156490
17349148 13 17748826336727838040
17492 89 18410573959836055646
17834072 33 18408886239651676876
17844677 252 18411425020342466636
18186145 218 17458062638493480978
18681886 176 18342172285553013194
18927931 339 18411426106932165703
200 152 18413108364112504170
20281475 54 18343299271026252579
20300324 65 18409448098309072889
20775530 9 17126464440267886063
21267235 1 18408329903911007043
21709351 56 18334011679664681932
221490 88 18410293635809704072
22393880 68 18040986311370414366
22950370 63 18341334495667105243
23402539 116 18333447647105156070
23402655 69 18409167671684015176
23557571 272 18272376368809461573
23559900 14 18340194224646871952
329604 57 18337109072112277470
4214541 1 18410855421605526332
44062 13 18270118998481404198
469060 322 14924528423920736851
474 4 17530973488188939380
497634 4 18409166610806221893
5104073 3 18411416189973947072
5281201 14 18335706022846094012
59755656 520 16732987500844257907
633830 44 17967532346250208074
67856867 119 18336256904173814528
7495541 125 17846775248035930096
77779 3 18410293597107505932
7970288 3 18124871520031286519
9709674 26 18334300872565968826

> <PUBCHEM_SHAPE_MULTIPOLES>
435.22
12.71
2.79
0.99
9.62
0.37
-0.02
-3.03
-2.29
-1.96
-0.27
-0.77
-0.26
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.481

> <PUBCHEM_SHAPE_VOLUME>
237

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$