13309832
  -OEChem-05082405193D

 30 31  0     0  0  0  0  0  0999 V2000
    1.8673   -2.3864    1.0472 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    1.8424   -1.0880 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -3.0438   -0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -1.8139    1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538   -0.3507    0.0532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    0.4233   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522    0.6344    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -0.8475   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -0.2745   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    1.4079   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670    1.8301    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    2.6035    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484    2.8146    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425   -1.3122    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    0.8390   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -1.9203   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -1.2367    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    0.9144   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -0.1235   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810   -1.2488   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.6439   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -1.3027    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930    1.2569   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006    2.0131    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    3.3692    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    3.7429    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420   -2.0447    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    1.7814   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258   -0.0647   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039   -3.7396   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13309832

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.19
15 0.19
16 0.66
17 -0.15
18 -0.15
19 -0.15
2 -0.19
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.5
4 -0.57
5 -0.6
6 -0.14
7 0.1
8 0.2
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 16 anion
6 6 7 10 11 12 13 rings
6 9 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00CB178800000002

> <PUBCHEM_MMFF94_ENERGY>
58.615

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334008372254994674
10616163 171 18412826854518040486
12173636 292 18053939554889493165
12500047 106 18268702805940366704
12553582 1 18197773504412234767
12788726 201 18341323414878276595
13032168 30 18335702767018180210
13140716 1 18272932751832071865
13538477 17 18339922619404605116
13583140 156 17059192792917575610
14081887 123 18270945908587319666
14115302 16 18339640044921788421
14178342 30 18264757788658957898
14787075 74 17908703178738898564
15099037 8 18408039615181331044
15279307 12 18264491680621609898
15375462 189 18267313216780000403
15442244 35 18192991509362573090
15669948 3 18200867379433907541
16752209 62 18201144490929736359
17492 89 18410858750490686526
19591789 44 16463619602901707132
200 152 18335136543978231047
20645476 183 18265049129181055717
21452121 199 18195792192790018969
23557571 272 17989489602104955372
23559900 14 18058724698887530784
23598288 3 18343864420293164599
23728640 28 18270394963289237675
2748010 2 17986090011063051689
3312278 4 18410854352031880681
474 4 18041008323669072268
5104073 3 18410289186634932312
6992083 37 18189622631088393340
7097593 13 18047747109844272402
7832392 63 18264773164599815492
9709674 26 18129945555285498230

> <PUBCHEM_SHAPE_MULTIPOLES>
359.74
7.29
3.14
1
4.86
0.56
0
1.78
0.44
-3.41
-0.4
-0.09
0.04
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.135

> <PUBCHEM_SHAPE_VOLUME>
196

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$