53421793
  -OEChem-10101915583D

 46 49  0     0  0  0  0  0  0999 V2000
   -2.3955    2.6788    0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802   -2.5423   -0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075    1.0369    0.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    2.2785    0.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    0.6773   -0.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -3.2217    0.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    0.6011    1.8881 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    1.0070    1.7004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -3.1431    0.5681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    0.4745    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -0.8902    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    0.9026    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261   -0.0340    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -1.8268    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9855    1.0079   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -0.3570   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    1.4734   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -1.3558   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -1.3958    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.4129    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    1.4314   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    0.2227   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    1.9444   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5864   -0.7851   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    0.6500   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3310    1.5133   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138    0.1516   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2711   -0.5496   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -2.3630    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    2.1131   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    1.9940    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404   -0.3250   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171   -0.4723    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283    3.0122   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541    1.2102   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.3198   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360   -1.8404   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    2.9849    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    2.5786    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -3.5710   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -3.8899    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1328    2.2404   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6357   -0.1813   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984   -1.2219   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229   -1.1163   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2182   -0.2209   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 20  2  0  0  0  0
  6 14  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  9 29  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  2  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 19 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 25  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 26  1  0  0  0  0
 23 34  1  0  0  0  0
 24 27  1  0  0  0  0
 24 37  1  0  0  0  0
 25 28  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53421793

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.09
11 0.09
12 0.1
13 0.05
14 0.1
15 0.09
16 0.09
17 0.4
18 0.4
19 0.07
2 -0.57
20 0.46
21 0.26
23 -0.15
24 -0.15
26 -0.15
27 -0.15
29 0.48
3 0.58
34 0.15
37 0.15
38 0.4
39 0.4
4 -0.9
40 0.4
41 0.4
42 0.15
43 0.15
5 -0.71
6 -0.9
7 -0.23
8 -0.42
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 4 cation
1 4 donor
1 6 cation
1 6 donor
1 9 acceptor
3 5 7 20 cation
5 3 5 7 8 20 rings
6 10 11 12 13 14 19 rings
6 10 11 15 16 17 18 rings
6 15 16 23 24 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
16

> <PUBCHEM_CONFORMER_ID>
032F26E100000001

> <PUBCHEM_MMFF94_ENERGY>
98.2805

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.013

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17821729417228202801
10411042 1 17688870161451392355
10670039 82 18408887304593206460
10835480 77 18129946797560136384
10906281 52 18187090546446881217
11578080 2 17532919511947700349
12011746 2 18341891913380778985
12236239 1 17749101205696837304
12390115 104 18272935973585142521
12788726 201 17632013040704515809
12954195 1 18060146401233864264
13140716 1 17978499055904351483
13782708 43 17345752035442925398
14790565 3 18337107998750735761
14840074 17 17385723612381309492
14931854 50 18343578512773385349
15183329 4 18410580570285790894
15196674 1 18339351969371147275
15575132 122 17749383741551913980
15629462 23 16916522349787160840
15927050 60 18410288142326155619
15961568 22 17676769781819282685
1601671 61 18336255804176831449
18608769 82 18336833108354392619
18681886 176 18335698394462573304
19611394 137 17678474150018216627
21267235 1 18339644551122631895
21781055 127 17202208404603757251
22122407 14 15791741792805149052
23559900 14 18200872997863450304
23569914 152 16695553317702081181
23576562 1 17970063551404763117
27425 322 17096099099300264070
335352 9 18410853287354953205
34934 24 18339912780146187507
350125 39 18338509721034879851
3545911 37 18411415116321773521
4058900 60 18114184107482980202
5104073 3 18338510830122711099
5265222 85 18265057010345635300
5486654 2 18411132542034038013
59755656 215 18413390921574084230

> <PUBCHEM_SHAPE_MULTIPOLES>
550.2
17.47
2.79
1.1
20.48
1.66
-0.06
-5.56
9.79
-1.27
-0.28
2
-0.14
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1223.764

> <PUBCHEM_SHAPE_VOLUME>
292.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$