10317265
  -OEChem-04192420223D

 49 51  0     1  0  0  0  0  0999 V2000
   -1.5655    2.5867    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.6253   -0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389   -1.0355    0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -0.6791   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -2.4213    0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -1.6050   -2.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -2.1708   -1.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    1.5581    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    0.4117   -0.6078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9233   -0.1942   -0.4600 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1026    0.8932   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    2.1934    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    2.2529    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268    1.1122    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    0.6376   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    3.2035    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    1.6326   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    2.9253   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   -1.6497    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339   -1.2392    2.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -1.6621   -1.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322    1.2958   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -1.0280   -1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    0.0484   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -1.6298    3.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.8727    2.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -2.9390   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    0.8484   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -0.7931   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    2.6372   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532    1.5733    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642    3.1212    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    0.8207    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    1.9438    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267    0.2847    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    4.2151    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    3.7262    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -0.1514    2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    2.0728   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214   -0.2079   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -1.3408    4.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -2.7125    3.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -1.1508    3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -1.5808    3.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196   -1.5551    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -2.9666    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7111   -2.8475   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -3.1923    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -3.7447   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 38  1  0  0  0  0
 21 27  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10317265

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
2
8
6
4
7
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.42
11 -0.14
12 0.08
15 0.08
16 -0.15
17 0.03
18 -0.15
19 0.66
2 -0.43
20 0.06
21 0.66
22 -0.18
23 0.71
24 -0.14
27 0.06
3 -0.43
36 0.15
37 0.15
39 0.15
4 -0.23
40 0.15
5 -0.57
6 -0.57
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 20 25 26 hydrophobe
3 8 13 14 hydrophobe
6 1 8 9 10 11 12 rings
6 11 12 15 16 17 18 rings
6 4 15 17 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
009D6DD100000001

> <PUBCHEM_MMFF94_ENERGY>
109.3444

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16662362535791601887
10863032 1 17917998252281502780
108634 29 17320417221364369242
10906281 52 17832433368118272212
11244481 83 14762928900012421726
11578080 2 16845281795836010129
12035759 4 18336816555043622231
121448 382 17749384931320780939
12156800 1 15111081741155695200
12553582 1 18194677068955946725
12788726 201 18341882014335684543
13140716 1 18341333310113693664
133893 2 17096623462254577067
13583140 156 17968101881085293977
14251757 17 17903069272299253283
14787075 74 17898042124816610913
14790565 3 17910689661053547257
15209289 33 18335151911323775720
16945 1 18194970642829364124
17349148 13 18263358252106628308
17492 89 18272374212641408270
19765921 60 17823144440530456312
19930381 70 17837773687583054175
20600515 1 17982980428812350857
20691752 17 17822005411114564988
21421861 104 18336255834668682275
22112679 90 18193257629409110059
22393880 68 18189316009489160471
23419403 2 17611203927870003307
23557571 272 17845068762586599443
23558518 356 18117284867738628713
23559900 14 18201720605480250292
238 59 18051416463634698676
2748010 2 17113270390627868156
3380486 77 17316729347959545576
34934 24 18337956662475738565
35225 105 16517938599934070408
4340502 62 17169574934067290697
633830 44 17968109589955036892
70251023 43 18270119157754072031
7832392 63 18341615854331331605
81228 2 16955370530621449330
9709674 26 18339935912723850148
9981440 41 17693370457810893872

> <PUBCHEM_SHAPE_MULTIPOLES>
514.56
6.46
3.65
2.18
0.14
0.85
-1.49
-0.61
3.1
0.5
-0.53
0.2
-2.1
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1113.896

> <PUBCHEM_SHAPE_VOLUME>
278.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$