24360
  -OEChem-08092309053D

 42 46  0     1  0  0  0  0  0999 V2000
   -4.8249   -0.7324    0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    2.2270    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -3.4119   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765    1.2946    1.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.6835   -0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    1.0210    0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    1.1371    0.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1663    0.1245    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -0.3262   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -1.1872   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -2.4701   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    0.5804    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -1.4046   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -0.1463    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.2121   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    1.6800   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -1.6656   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    0.5819    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -1.4924   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    2.7230   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351   -0.3008   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.9414    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7387   -0.3245    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.1079    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    0.8617    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    2.0773    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -3.0473   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -3.1327    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.6424    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    0.8744   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    2.1547   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -1.8894   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -2.5822    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -2.4613   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6365    2.2874   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593    3.5259   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365    3.1878   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    1.8668    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774   -1.2687   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    3.0743    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    0.8369    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555    3.0061    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24360

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 -0.12
11 0.44
12 -0.15
13 -0.14
14 0.34
15 0.62
17 0.42
18 0.66
19 -0.15
2 -0.68
22 0.31
23 -0.15
24 -0.15
25 -0.15
26 -0.15
29 0.15
3 -0.57
34 0.15
38 0.4
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.47
6 -0.62
7 0.48
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 acceptor
5 5 9 11 13 14 rings
6 1 7 8 10 17 18 rings
6 21 22 23 24 25 26 rings
6 5 8 9 10 12 15 rings
6 6 13 14 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00005F2800000001

> <PUBCHEM_MMFF94_ENERGY>
76.843

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.072

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113903762056060481
10411042 1 17619066574228572519
11595378 159 17095792248881600820
12107183 9 17906453221444656226
12236239 1 17989489619437610474
12390115 104 18272386260213985921
12403259 118 17313392201404252877
12403259 415 18334580088009924333
12422481 6 17530961346216070092
12788726 201 17059785403234571032
13140716 1 17905335378954820491
13583140 156 16732971033907930813
13785724 45 17978507534708903226
14790565 3 18412269436624602896
15042514 8 18120659290874201283
15196674 1 18411700997961433482
18608769 82 18339644567918035659
20645477 56 18410294726383152971
21033648 29 18337378392358453552
21236236 1 18341893043221090879
21267235 1 18339088176347916038
21279426 13 18341616984746552582
21315764 268 18337104678693315924
21421861 104 17968928696744348106
21709351 56 18411414029737382516
21859007 373 17606105187598940988
23227448 37 18411981398858690958
23559900 14 18201440217178049942
2838139 119 18410283705919357260
335352 9 18412265017973641630
350125 39 18339081604530572793
3545911 37 18412547621872512584
3680242 22 18336543829416518970
4073 2 18115311219630688986
4214541 1 18411418444836999344
5104073 3 18408601487657397442
59755656 215 18341901771132414550
633830 44 17916030045084724141
7808743 9 18411134779300451922
9981440 41 18335420196598748690

> <PUBCHEM_SHAPE_MULTIPOLES>
501.63
13.91
3
0.84
9.25
0.61
0.08
-8.33
-0.73
-1.56
0.44
-0.99
-0.42
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1142.828

> <PUBCHEM_SHAPE_VOLUME>
259.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
