4510936
  -OEChem-05102403143D

 31 31  0     0  0  0  0  0  0999 V2000
   -4.6356   -0.1035    0.0715 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    1.9089    0.2731 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    2.5514   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -0.4237    0.1587 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    1.5649    0.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    0.8308    0.3700 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -1.3015    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -1.4800   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -2.6432    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746    0.9565    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    0.5657   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -0.8413   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -1.3454    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.4059   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    1.1139    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -2.7595    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449   -0.8523    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529   -2.1291   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -1.9301   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145   -0.5221   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -2.5063    1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.3002    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711   -3.1549    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402   -0.8628    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -1.4732   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.5714    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   -0.0500    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172    2.1572    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4391   -2.9858    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378   -2.9870   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -3.4357   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4510936

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 0.5
11 -0.09
12 -0.15
13 -0.14
14 0.72
15 -0.11
16 0.18
2 -0.38
24 0.37
25 0.15
26 0.37
27 0.37
28 0.15
3 -0.57
4 -0.73
5 -0.43
6 -0.43
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
3 7 8 9 hydrophobe
5 1 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0044D4D800000001

> <PUBCHEM_MMFF94_ENERGY>
25.4806

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.094

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18267867378950882599
117890 22 18343308071483249151
12555020 224 18337942391011239455
12596599 1 18129956597520133922
12633257 1 18199475367722296547
13255334 9 18411141363274690083
13533116 47 18202560700951095737
13911882 115 18198350743874414986
14251710 61 18342745100176167638
14251731 5 18411986883447817359
14252887 29 18337955708918970680
15196674 1 18411699915360714539
15239191 94 18410292484531680266
15342816 4 17895463834268198744
15352361 1 18410571777575619530
15536298 74 18413106173415361122
17804303 29 18341052926164145301
17834074 16 18411980264844730778
1813 80 17530685433185168573
19141452 34 18412546522645604515
20281475 54 18411701001871473905
20291156 8 18409729555931841003
20374829 77 18408038494205598235
20403669 9 18341896247039996487
20645477 70 18343863312138756966
221490 88 18410860958272058106
2215653 11 18343016658426592661
22485316 2 18411416245687364145
23557571 272 17676194776072067636
23559900 14 18411411800438592728
239999 70 18272375287179154174
2871803 45 18335135388726824438
314173 41 18341056233267708366
5104073 3 18343021090495219465
58051976 100 18338517430501059197
6433294 58 18410573955414533306
77779 3 18412545431096488713
9709674 26 18335705012901285379

> <PUBCHEM_SHAPE_MULTIPOLES>
316.16
10.31
3.01
0.81
0.07
0.94
0.16
4.42
0.32
1.07
-0.08
0.65
0.22
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.736

> <PUBCHEM_SHAPE_VOLUME>
194.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$