53377431
  -OEChem-05102410203D

 38 41  0     0  0  0  0  0  0999 V2000
    0.7937   -2.8042    0.5193 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340   -0.7748    0.2067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -1.7818   -1.9207 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    2.9007    2.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -1.2029   -0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    1.7887    1.4976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    0.7763   -0.7011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0902   -0.2494   -0.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847    2.0396   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.6214    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233    1.1117   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    0.8925    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    0.3879   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    2.1788    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    3.3934   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    1.5377   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    0.5072    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -0.5197   -1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    3.8195   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754    2.8917   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6662   -0.3978   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -0.9116   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -1.2936   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -2.6415    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -3.8503    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -4.9241    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -4.4954    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    2.1396    2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419    4.1282   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778    0.8892   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120    0.9012    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -0.9273   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -0.5077    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    4.8734   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.2248   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -3.9673    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -5.9586    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -5.0942    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 27  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5 23  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377431

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
14
12
19
16
5
9
4
11
3
13
10
8
20
22
6
7
17
21
15
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 0.36
11 0.12
12 0.12
13 0.18
14 0.63
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 0.19
22 0.19
23 0.71
24 -0.05
25 -0.15
26 -0.15
27 -0.11
28 0.37
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.57
6 -0.55
7 -0.63
8 -0.55
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
032E799700000001

> <PUBCHEM_MMFF94_ENERGY>
74.1847

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17903923597076158020
10090160 65 18338515364764480900
1100329 8 18337670927571874182
11014199 57 17905609895831693610
11069576 57 18341596127684139951
11135609 187 18335706078607413452
11552529 35 17624405386423071050
11578080 2 18129358463216418112
11991303 11 17534354624310202020
12107183 9 17980492161464772137
12553582 1 18048321046445213006
12788726 201 17703807920050909113
13004483 165 17688023111493538464
13009979 54 17987241023632585586
13052359 8 17832989725903042400
13533116 47 18413105087632868203
13785724 45 17909000807177273879
138480 1 18264208006933009766
14117953 113 17332524575626729397
14659021 117 17467630391358839066
14844126 61 16819953098392582146
16993438 75 17540820928664463170
17138139 8 17698993312877141383
19319366 153 18268989963211317455
19930381 70 18335424517177241666
20028762 73 18343020004433385246
20511986 3 17917140689215574909
20642791 105 17255960594945140244
20645477 70 18187080689122461737
20764821 26 18265612276260224978
20775438 99 17396936264436838244
20775530 9 18122054317209612522
21133410 171 16669604882078942595
21133410 52 18266717191785599322
21421861 104 18199206022086599177
235170 7 17749099037265620589
23728640 28 16389576720734856778
345986 75 18059573534395667809
4409770 3 17472423626405004126
463206 1 18270960253804870699
5309563 4 18192432965782223578
563151 97 18337686286053898972
7097593 13 18053953848577155384
9777508 108 17474390652485906816

> <PUBCHEM_SHAPE_MULTIPOLES>
518.27
8.77
6.23
1.26
9.89
4.83
0.15
2.32
-1.95
-8.78
0.98
1.13
-0.42
-2.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1143.394

> <PUBCHEM_SHAPE_VOLUME>
280.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$