20056755
  -OEChem-10091913353D

 45 45  0     1  0  0  0  0  0999 V2000
    1.1860   -0.7611   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    1.0828    0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    1.1610    1.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    2.7076    0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8012   -1.1781   -0.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -1.5638    0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800   -3.1612   -1.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    2.2239   -1.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -1.4193   -1.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3339    3.6665   -0.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044   -2.8910    0.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    0.7738    0.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2265    1.2934    0.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5994   -0.7519    0.1929 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0962    0.6612   -0.0731 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3965   -1.2510   -0.6111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2537    0.5303   -0.2180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0711   -0.3858    0.7096 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3175   -2.7743   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274    1.7044   -0.8359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4754   -0.7824    0.2348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2763    2.8601    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -1.7450    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    1.2271   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    1.1089    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -1.1850    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    1.0096   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -0.9064   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -0.0852   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596    0.1019    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -3.1658    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -3.2196   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    1.3624   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241    0.0906    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    0.7872    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    2.8929   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110   -0.8103   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    3.4953    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    2.4956    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -2.0619    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    2.9566   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -4.1329   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190   -1.3453    2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -2.1556   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730    4.3901    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 14  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7 19  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  1  0  0  0  0
  8 41  1  0  0  0  0
  9 21  1  0  0  0  0
  9 44  1  0  0  0  0
 10 22  1  0  0  0  0
 10 45  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20056755

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
9
13
3
22
5
8
7
16
4
15
37
27
38
36
12
11
39
30
26
40
21
23
25
31
2
33
24
18
20
17
19
34
28
6
35
29
10
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 -0.68
11 -0.57
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.34
22 0.28
23 0.45
3 -0.68
35 0.4
36 0.4
37 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.06
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
6

> <PUBCHEM_CONFORMER_ID>
01320AB300000001

> <PUBCHEM_MMFF94_ENERGY>
58.5543

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261683657100557418
10616163 171 18411702045564182270
11322862 65 18046633304770738845
12363563 72 17677340536012701203
12403259 226 18409446998913327370
12553582 1 18266187308298995615
12633257 1 18045488721703515048
13140716 1 17976819014927221858
133893 2 16299819596245299501
13583140 156 17275383222708951457
14178342 30 18335979770881584296
14223421 5 18411984641469412691
17357779 13 18335127739648377573
1813 80 17676778672933808341
19049666 15 18267304239971031248
20600515 1 17169262844220665861
221490 88 18341052926364676862
22182313 1 18343861105026642060
23402539 116 18114732845637038283
23557571 272 18187367640546341711
23558518 356 18259709982051831425
23559900 14 18411131407756671928
2748010 2 18342171151396836188
350125 39 18339929315659760632
495365 180 17772163359537783608
5104073 3 18341044134603364232
59755656 215 18336826394803050375
621550 34 18342176721188684578
7399639 24 18340197604807044600
81228 2 18041008336384987313
9709674 26 18340204068632513783

> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
8.5
3.87
1.16
1.18
0.61
-0.22
-2.67
1.73
-2.68
-0.64
-0.28
-0.05
2.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.851

> <PUBCHEM_SHAPE_VOLUME>
237.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$