4414990
  -OEChem-05132410533D

 38 39  0     0  0  0  0  0  0999 V2000
    1.0692    2.2829   -0.2420 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -2.0876   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -2.3783    0.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -0.4915    0.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    2.5771   -0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    0.4154    0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056    0.4876   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.2052   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338   -0.1748   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    1.8469   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    0.6510   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   -0.2959    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    2.9079   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -1.6310    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    1.3688   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -3.4916   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    0.8265    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    1.4683    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -3.7851   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915    0.4410    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814   -0.7321    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -1.1684   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250    0.3860   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    0.6904    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262   -0.7986    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185   -0.8712    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    2.8174    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    2.8276   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    3.9158   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -0.5569    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -4.0446   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -3.7879    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    2.5265   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -4.8525   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -3.2259   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -3.4707   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3667    0.5426    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -1.7669    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4414990

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
9
10
38
5
26
39
13
32
23
47
19
30
20
45
33
48
21
25
11
6
35
51
40
50
36
17
12
18
3
16
41
4
28
14
34
43
46
31
8
15
42
37
2
27
49
24
7
44
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.14
11 0.1
13 0.18
14 0.81
15 0.71
16 0.28
17 0.05
18 -0.15
2 -0.43
20 -0.15
21 -0.01
3 -0.57
30 0.37
33 0.15
37 0.15
38 0.15
4 -0.28
5 -0.57
6 -0.49
7 -0.18
8 -0.09
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 7 8 10 11 rings
5 4 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00435E0E00000001

> <PUBCHEM_MMFF94_ENERGY>
36.1465

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410578375246435123
10967382 1 18410576192775229813
1100329 8 18339074990824262530
11578080 2 17057238054242410922
12788726 201 17689151640352856906
12839892 36 18265601109534717866
13140716 1 18265326390873626146
13583140 156 16951660589516130156
13836976 161 18409169904534188013
138480 1 17834962971017357871
14178342 30 18052816949333174304
14790565 3 18338526325516141796
14863182 85 18337403629812677094
15196674 1 18336830887386503089
17138139 8 17628605808936592919
18681886 176 18410570682854740640
19591789 44 18339081600288437471
200 152 18342457028346208473
20028762 73 18272928349269255519
20261772 1 18267311000402945363
20645477 70 18335700486701795061
21197605 99 18264783236699584531
21267235 1 18337401469269956089
221490 88 18335149656523675475
23558518 356 17902229241431622154
23559900 14 18193833752254211329
25147074 1 18044084882042289276
2748010 2 17904752285899822700
3060560 45 18410579444387343542
335352 9 18410576193313371870
33824 294 18408606967571410201
350125 39 18408886226672440012
465052 167 17967817128604886008
474229 33 18410573980972684354
5104073 3 18336270114987179249
5486654 2 18340214110166344701
58051976 378 18341331098157881789
6438718 38 17701540838321786455
7164475 11 18053379087727726086
7364860 26 18338520720583138309
8272917 22 18269282270538575533
9709674 26 18264214621472692147
9999458 23 18187086165743509748

> <PUBCHEM_SHAPE_MULTIPOLES>
407.56
9.42
3.91
0.78
5.39
3.23
0.05
-3.31
1.78
-0.54
-0.99
-0.37
0.19
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.633

> <PUBCHEM_SHAPE_VOLUME>
234.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$