5246420
  -OEChem-05082405223D

 45 44  0     0  0  0  0  0  0999 V2000
   -0.0386   -0.0325   -2.1733 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -0.0083   -0.0175 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -0.8124    0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -0.7641    0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    1.5857    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.3300    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -2.1095    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    2.4476    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    1.1887   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -0.7119    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -0.9881   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -2.8209   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -2.7620    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -2.1057   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    1.6134    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    3.4850    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258    3.1251   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    1.5537   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    1.5791   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    1.6938    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -1.7991    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -0.2862    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -0.3670    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -2.0578   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -0.5485   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -0.8838   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -2.8274    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061   -3.8865   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -2.5561   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595   -2.2287    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -2.7163    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476   -3.8107    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.9848   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -3.0654   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -1.3187   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    1.0998    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    2.3140   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111    0.9625   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    4.0574    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    2.9996    2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    4.1863    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531    2.5086   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    4.0314   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    3.4158   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    0.9230   -2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  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 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5246420

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.51
2 1.22
3 -0.58
4 -0.58
45 0.18
5 -0.58
6 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
4 6 9 10 11 hydrophobe
4 7 12 13 14 hydrophobe
4 8 15 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00500DD400000001

> <PUBCHEM_MMFF94_ENERGY>
104.735

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17400921899413089164
11578080 2 17533755346632335181
12553582 1 18124038089842203458
12788726 201 18412537704397478192
13027679 85 18048312541987688141
13132413 78 18121512503064139133
13140716 1 18410856589704567681
13538477 17 18260831466958822032
13681431 1 17978229683660093077
14178342 30 17620466918081292520
15309172 13 17904769877506151064
15490181 7 17978787913465710775
15502708 68 17400921899508203704
15881359 60 17632284718296139550
15906896 17 18270673152146293111
16945 1 18338238141805009888
19868273 325 18339080513703896614
20097449 115 18192993948413432530
20510252 161 18271523087572590400
20600515 1 18191012594321844710
20645476 183 18048610226619347412
20645477 70 17331117711892640215
20671657 1 16974205796155167713
20711985 344 18339654373027470942
21041028 32 18193006039147284467
21296965 67 18192432089487374667
21524375 3 17905607700891674715
21731228 192 17979071574744429240
22112679 90 17980518789717973289
2334 1 18266459995371477497
23402539 116 18270381837826846831
23419403 2 17470400430114720140
23526113 38 17681526441077858295
23557571 272 18340767130703399528
23558518 356 18197496220932623910
23559900 14 17840312117474181942
23598291 2 17192652892580790335
23598294 1 18337400421376972994
2748010 2 18340200915941726587
305870 269 17545876036536436128
3071541 236 18264478495208966418
31174 14 17543362999869822739
352729 6 18410856512395155848
4175511 71 18125176071439165883
458136 41 17402076408049942705
5845 1 14807985224445264871
7364860 26 17403747038790701747
81228 2 18410575076078425832
9981440 41 17055789795791974858

> <PUBCHEM_SHAPE_MULTIPOLES>
354.31
4.25
4.17
1.52
3.8
1.9
-0.54
-1.9
0.75
-3.65
0.75
-0.01
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.243

> <PUBCHEM_SHAPE_VOLUME>
225.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$