42555439
  -OEChem-05052407043D

 36 38  0     0  0  0  0  0  0999 V2000
   -3.1082   -1.7929   -0.7439 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    1.3826   -1.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.5831    0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611   -0.6240    0.6249 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322   -1.7112   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242   -0.1912   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162    0.2713    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675   -1.7349   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.7033   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    0.4048   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -2.8827   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    0.5051    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.6110    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -2.8717   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -0.5029    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700    0.5991   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591    1.5712    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    1.8815    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    2.3633    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    2.4547   -1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    1.6091    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -0.7736   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -3.8432   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -2.3892    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -3.8437   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801   -0.4919    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4247    0.2295   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    1.9576    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    2.5096    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272    3.3636    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    3.1537   -2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    2.9855   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    2.0791   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5336    2.5348    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    0.7812    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.6490    2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
42555439

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
26
25
23
12
20
7
8
24
35
29
1
4
28
10
15
3
27
22
36
37
16
6
30
31
19
5
13
34
32
21
18
11
33
14
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.08
11 -0.18
12 0.08
13 -0.15
14 -0.11
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.57
5 0.03
6 0.04
7 0.23
8 0.33
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 4 6 7 8 rings
6 5 9 10 12 13 15 rings
6 6 7 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0289582F00000002

> <PUBCHEM_MMFF94_ENERGY>
76.8368

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18113612344815589738
10498660 4 18273497875017339073
10646746 165 18343585157235127826
11370993 70 18413385436426158377
11640471 11 18408608075572778255
12173636 292 18342458128089717727
12633257 1 18267007385201704840
12788726 201 17830187048925391319
13140716 1 18336829671663098579
13583140 156 17240487983782000947
13965767 371 18189611653320562328
14739800 52 17984114202053663336
14767858 380 18199728363672876647
15003188 8 18261663792687097845
15209294 21 18337943610697347322
17492 89 18411138017880892503
17810953 82 18122914122966199153
1798214 55 18412269410812386593
192875 21 18192141822638399095
20715895 44 18047462328164964309
20739085 24 18041275483540696006
21665062 11 18040720216787745630
21864079 5 18411703183778111755
22749437 52 18411703145313050313
235170 7 15195275409539015313
23557571 272 17916868053054550031
23559900 14 17917148269780085238
3472631 163 17988641861750526633
38570 142 17315102045523388068
469060 322 18195264410598679691
474 4 18261116214743089699
5048184 11 18412550890063147545
5104073 3 18336268942703369275
513202 73 17170370946405279898
6328613 192 18336273409954562196
7064713 232 18410846672994709784
7808743 9 18270676588383841800
9981440 41 18411412951178962706

> <PUBCHEM_SHAPE_MULTIPOLES>
419.3
9.01
3.27
1.31
0.74
0.75
-0.31
-6.04
1.95
0.43
-0.14
-0.91
-0.67
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
899.606

> <PUBCHEM_SHAPE_VOLUME>
233.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$