53299651
  -OEChem-05052407263D

 41 44  0     1  0  0  0  0  0999 V2000
    0.2377    3.2233    1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.9303   -1.2119 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6036    0.2035   -0.7067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    1.6180   -1.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    1.8891    1.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    2.7422    0.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    2.7496   -0.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766   -0.4564   -1.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    1.6218   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -0.0504   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    0.8377    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046   -1.4940   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    1.3130   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649   -0.6221    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -1.2829   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -1.2344   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137    0.4738    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    2.2283    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   -2.7073   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965   -0.9675    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -1.8188    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268   -1.5139   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -2.5857    1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6613   -2.2807    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -2.8168    1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -0.8467   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -0.5745   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526   -1.8752   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.1259    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860    1.5426   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -3.3875   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084   -3.2771   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -2.4195   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021   -0.9792   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557   -0.2409    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -1.9471    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -1.6644    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929   -1.1037   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929   -3.0056    2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7314   -2.4609    0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2376   -3.4145    2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  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
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299651

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
2
3
7
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.44
11 0.44
12 -0.14
13 0.19
14 -0.14
15 -0.14
16 -0.14
17 -0.14
18 0.77
19 0.14
2 -0.49
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
28 0.15
29 0.15
3 -0.62
30 0.37
37 0.15
38 0.15
39 0.15
4 -0.29
40 0.15
41 0.15
5 -0.66
6 -0.17
7 -0.06
8 0.51
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 acceptor
1 5 acceptor
1 5 donor
5 2 4 6 7 9 rings
6 10 11 12 14 16 17 rings
6 15 21 22 23 24 25 rings
6 3 5 10 11 13 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
21

> <PUBCHEM_CONFORMER_ID>
032D49C300000001

> <PUBCHEM_MMFF94_ENERGY>
90.4585

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.69

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18119240676092045349
10906281 52 17773604810365276772
1100329 8 17615118889424001331
11135609 12 18408325505574638256
11578080 2 10303546051575827368
11828532 37 17606965272318308331
12363563 72 18262808491702581595
12422481 6 18127439837685814355
12553582 1 18199190766046357054
12633257 1 17773326822906999303
13135754 10 17751671825823698721
13140716 1 18201160944970533088
13402501 40 18336826489013321291
13544653 18 18341048605163210790
13631057 29 18259704519286155410
14251740 79 17676486150758296746
14251764 30 16951988343172151443
14363568 33 18053386792862177280
14790565 3 17186158111370724912
14866123 147 18336267839097227371
15422964 175 18047473606542686039
15475509 84 17846234271098889785
15927050 60 18122057599497731599
17357779 13 18336540620537891111
17913733 40 17557972120921494912
17980427 23 12679169557471715994
20403669 9 18336264629960422667
21279426 13 18335127705958727815
221490 88 18413386545144899076
23557571 272 18410291398295364114
23559900 14 18188200030624767173
3027735 51 18260834756719908739
329604 57 18261678168453788118
4015057 19 17915715652999414356
4073 2 18338515232401086530
4921388 177 18187083918842572086
5104073 3 18342447120230755464
5309563 4 18265899240463738971
70251023 43 18056736927524589951
8809292 202 18340764828131651524
9709674 26 18341324531063105140
9862522 239 8934710064029855548
9862886 166 18113894988076152210

> <PUBCHEM_SHAPE_MULTIPOLES>
478.73
10.33
3.76
1.36
6.76
1.12
0.04
-8.32
0.87
-2.56
0.93
-0.44
-0.41
2.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1059.014

> <PUBCHEM_SHAPE_VOLUME>
255.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$