2926783
  -OEChem-05062404003D

 36 37  0     0  0  0  0  0  0999 V2000
   -3.3251    0.0435   -1.0464 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.8653   -0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    1.4415   -0.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    3.7998    0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    0.2509   -0.4994 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141    2.5716   -0.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -0.9947   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   -1.7306    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -3.0235   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    0.1706   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992    1.4658    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    1.4115   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246   -3.7038    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    2.7256    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    1.4987    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    0.3483    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -0.4998    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998   -1.3088   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -1.4867    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408   -2.1148   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -1.6469   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276   -0.7626   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -1.9607    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -1.0720    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325   -2.8037   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463   -3.7096   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -3.9619    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -4.6262    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765   -3.0535    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812    3.4130    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    2.4329    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   -0.4521    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -2.2849    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -2.9419   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8801   -1.5043   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386   -2.5467   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  3  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2926783

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 0.62
11 0.03
12 0.69
14 0.62
15 -0.11
16 -0.01
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 0.18
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.42
6 -0.49
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 1 16 17 18 19 rings
6 5 6 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002CA8BF00000001

> <PUBCHEM_MMFF94_ENERGY>
41.7426

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18049726221878522425
11578080 2 17459468837147054148
12107183 9 18198920132426671889
12236239 1 17130442392022021285
12363563 72 18338803316472830511
12553582 1 18268447744901899639
13083527 12 18410282593765206050
13140716 1 18269281157546265464
13862211 1 18342181119894845084
13911987 19 17900841636172315476
13955234 65 18054225711854634993
14576447 43 18199749313768913663
14844126 61 17758960316394816682
14848160 33 18411420626543658143
15042514 8 17761500183975536664
15099037 8 18265619792647444064
15342816 4 18343312478071884646
15375462 189 18129393738066512993
16945 1 18197222653107301641
17134984 74 17693356143117562767
200 152 17916029156300897621
20645477 70 18334007328657472111
21452121 199 18410004412711868128
2255824 54 17983021338312950693
23184049 29 18266467503407028852
23526113 38 18187642539780215155
23557571 272 17553769456719978470
23558518 356 18118417154741687200
23559900 14 18335693902021136250
23728640 28 17689440377702475561
257057 1 18339924814064484056
33824 294 18124879207631296973
58807428 26 17840569720373503304
7471813 234 18338789035796216126
76465 3 18411695461479920943
9709674 26 18260832617873264771

> <PUBCHEM_SHAPE_MULTIPOLES>
387.87
8.74
4.13
1.08
1.58
0.58
-0.08
-9.94
0.7
-4.13
-0.79
0.62
-0.41
-1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
803.024

> <PUBCHEM_SHAPE_VOLUME>
222.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$