4661804
  -OEChem-04232403443D

 42 44  0     0  0  0  0  0  0999 V2000
   -2.3275    0.3232    2.0925 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -1.9946   -1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -1.3083   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -1.5714   -0.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385    0.8465    0.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -0.7460    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    0.1344    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -2.9102   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -1.2069   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0578    0.2057   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -0.8673    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405    0.9631    0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133   -0.1199    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    0.8773    2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    0.7550    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -3.9406    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    0.7453   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    2.2630    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.2567    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137    2.0429   -1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    2.8005   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358    0.8736    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    1.3883   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3304    0.7031   -2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -3.1927   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -2.9788   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -1.4797   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    1.5521    2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    1.3311    2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276   -3.7208    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -3.9638    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -4.9394    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385    0.1635   -2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    2.8750    1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    2.4594   -2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946    3.8105   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8539    1.7119    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    1.5462    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601   -0.1298    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    2.3856   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994    1.1346   -3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325   -0.2925   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4661804

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.2
10 0.09
11 -0.15
12 0.1
13 0.09
14 -0.15
15 -0.15
17 -0.15
18 -0.15
19 0.54
2 -0.57
20 -0.15
21 -0.15
22 0.44
23 -0.29
24 -0.3
27 0.15
28 0.15
29 0.15
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.37
4 -0.48
40 0.15
41 0.15
42 0.15
5 -0.73
6 0.12
7 0.1
8 0.3
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 5 donor
6 10 12 17 18 20 21 rings
6 6 7 11 13 14 15 rings
7 1 4 6 7 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0047222C00000001

> <PUBCHEM_MMFF94_ENERGY>
85.4772

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18343023260081691097
105312 117 18410579478783881764
10674148 151 15984823671405429905
11370993 144 14779815006492422048
12788726 201 17970896980839257075
12969540 37 10804498929331406861
13675066 3 12540684934604071592
13690498 29 17984988352173271942
13994607 96 17676490549047471797
14114211 68 18270960121151066509
14713325 29 18334019427617398451
14848178 5 13039182589888957492
15163728 17 18264213517149093757
15183329 4 18342463617321451756
15209294 21 15502376712158303240
15463212 79 18188477051646558459
15475509 35 11740696878583680541
15575132 122 17969497117964319909
1813 80 9078533993309772875
19377110 9 8790588292439307806
20871999 31 18272927245509444209
21756936 100 17313106362740684464
22393880 68 18202280342713465064
23379529 103 15696284491210199405
23559900 14 17703785917202139258
2748010 2 16544069701118083667
2838139 119 17822010935001963076
350125 39 18341611542827718571
3759504 43 18408886226392657611
394222 165 18117546332647499835
4015057 19 16773793740695553000
5104073 3 11602803732472959180
57724786 102 17898287199740064617
59755656 520 17845674580692965907
6034566 193 18115039583817183894
7237137 82 18271806877541532332

> <PUBCHEM_SHAPE_MULTIPOLES>
476.06
11.51
3.05
1.97
19.88
2.52
-0.14
-8.43
7.04
-3.42
0.82
0.04
-0.77
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1011.193

> <PUBCHEM_SHAPE_VOLUME>
264.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$