145937
  -OEChem-04252408373D

 39 42  0     0  0  0  0  0  0999 V2000
    0.4028   -0.2151    0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    1.3925   -0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    0.9355    1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    4.0566   -0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    3.6406    0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -2.8795    1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2876   -2.4504   -0.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -3.6353    0.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -0.8305   -2.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    1.1283    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    1.9136   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    1.7004    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -0.7363    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    0.0490   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    3.2761   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894    3.0634    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655    3.8499    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -2.0988    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -0.5232   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -1.8861   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -2.6726    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444   -0.1252    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    0.0676   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -1.3520    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -2.4211    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457   -1.0014   -1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586   -2.2459   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    4.9119   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765    0.0939   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -3.7344    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    1.0333   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -1.4774    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    4.9700   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455    4.5879    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -3.0835   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -2.3170    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770   -1.7634   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -3.5764    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -1.6720   -3.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  8 25  1  0  0  0  0
  8 38  1  0  0  0  0
  9 26  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  2  0  0  0  0
 24 32  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 27 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
145937

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
1
4
7
3
8
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.17
10 0.08
11 0.08
12 0.08
13 0.08
14 0.08
15 0.08
16 0.08
17 -0.15
18 0.08
19 -0.15
2 -0.17
20 0.08
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 0.08
26 0.08
27 -0.15
28 0.15
29 0.15
3 -0.17
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
35 0.15
36 0.45
37 0.45
38 0.45
39 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
1 8 donor
1 9 donor
6 1 2 10 11 13 14 rings
6 10 11 12 15 16 17 rings
6 13 14 18 19 20 21 rings
6 22 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
405

> <PUBCHEM_CONFORMER_ID>
00023A1100000002

> <PUBCHEM_MMFF94_ENERGY>
87.4835

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.058

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17252877559739420965
10871710 139 18050848819166166423
1100329 8 18337964406560112881
11014199 57 18411427223413003658
11115154 58 17772436137780895733
12107183 9 18269579242195621731
12403259 327 14476976574883916575
12553582 1 18337386041726447059
12788726 201 18053087433472204195
13140716 1 18341059600364222633
13583140 156 13973675071403293958
13642711 20 17763198225276805046
138480 1 15166296285555121170
13911987 19 17542234900496820997
14790565 3 17546175099552735656
15131766 46 15868912103575492110
15274700 242 17825668846467029858
19591789 44 16681200842177815210
19930381 70 17977391864695935915
20028762 73 17911803475581587657
21634736 98 18341054128749843518
23114952 82 18045485663639340653
23559900 14 18337944696606739465
23728640 28 18052823546339208625
238 59 17617908750023991159
34934 24 17829337882456424720
4280585 95 18336812118627339594
46194498 28 17678166312316056183
57527452 28 16126935600861076749
6287921 2 17608094487854370351
6438718 38 17914047599517834559
6669772 16 17692262146190442676
70251023 43 18341885346787552055
81228 2 18195505027161067393

> <PUBCHEM_SHAPE_MULTIPOLES>
502.82
7.2
5.33
1.34
3.66
3.79
-0.73
-7.32
-2.12
-0.02
0.55
-1.57
-0.46
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1142.07

> <PUBCHEM_SHAPE_VOLUME>
259.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$