442653
  -OEChem-04162405573D

 42 43  0     0  0  0  0  0  0999 V2000
    4.5060   -1.9719    0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    2.4917    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    0.7645    0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    1.1842   -1.3828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -2.4740    0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -0.4360   -0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1107   -1.0070    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    0.0324    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0560    1.2507   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    0.7625   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -1.2540    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    1.5667   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -0.7340    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.5736    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -1.2681    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.6376    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -1.6140    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -1.1085    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    1.1432    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    0.2703    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    1.5874   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532   -2.3868   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    3.1367    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175   -1.8300    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949   -1.4321   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8186    0.3135    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0905   -0.3909    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9306    1.8940   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117    2.4590   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    0.4472    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -2.2991   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    1.3483    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -2.6900    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052    1.3574   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4120    1.4027   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2272    2.6425   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873   -3.0652   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293   -1.5266   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010   -2.9210   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.7369    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    3.0142    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    4.2035    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  3  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442653

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
27
26
3
29
31
7
6
19
14
8
18
24
20
22
28
10
12
23
4
21
17
5
15
16
25
2
9
13
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.62
11 0.62
12 -0.14
13 0.03
14 -0.14
15 -0.18
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 0.08
21 0.28
22 0.28
23 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.57
6 -0.42
7 0.3
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 13 16 17 18 19 20 rings
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006C11D00000001

> <PUBCHEM_MMFF94_ENERGY>
95.3536

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18334012770697131565
11405975 8 18408881854205621099
11595378 159 16298651824744303565
12236239 1 17489305270213653739
12403259 415 18040431049804066109
12596602 18 15068621612678801173
12616971 3 17988918973029454111
12788726 201 17703799067891450489
13402501 40 18334293145713990557
13533116 47 18060138704568028082
13878862 14 18265873852948651253
14341114 176 18335707122025503277
14933364 13 18335145276073810243
15081414 286 18409168814019352268
15183329 4 18342462495401291083
15196674 1 18335419062985117151
1601671 61 18336263526897333764
17349148 13 17203614769747703466
17844677 252 18412269406886645507
18335252 114 18271236111428595085
20645477 56 18334010618876344131
20645477 70 18343306938092125742
20832881 197 18261954034034925202
21033648 29 17968079912037385973
21065198 57 18409166644934020211
21279426 13 18337671888895274180
21421861 104 17604693496790141970
22122407 14 17917445220125214705
221357 26 18339358574107968453
22289505 5 18413672409678283220
23402655 69 18413386557496953654
23559900 14 18342452630078067034
29717793 49 17632018550836189734
3004659 81 18334016052173789694
335352 9 18410292471953162470
350125 39 18408605855106451621
3545911 37 18409731793699343177
4073 2 17968383449675637866
4214541 1 18408322185860278235
5104073 3 18334855039411393355
5281201 14 18410292510195911158
543358 83 18408885118607378786
633830 44 18187077377750461026
90127 26 18041287603342261099
9995097 60 18411136960922285659
9996256 80 18409729586756481715

> <PUBCHEM_SHAPE_MULTIPOLES>
439
15.06
2.77
0.95
10.23
0.73
0.07
2
1.27
-3.07
-0.33
0.01
0.34
1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
923.671

> <PUBCHEM_SHAPE_VOLUME>
248

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$