10935078
  -OEChem-10101915593D

 44 44  0     1  0  0  0  0  0999 V2000
   -2.2504   -0.9653    0.4688 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -0.2613    0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.3206   -0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    3.0484    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.8698    1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    1.2138    0.8361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    0.2376    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    0.7905   -0.9166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3448    0.2016   -1.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0577    0.0431   -0.0255 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1820    1.9384    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845   -1.4746    2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -2.5037   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    1.4834    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    0.6894   -1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031   -0.4381    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -0.9522   -2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -0.7597    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160   -1.1007   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    1.0850   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    1.0168   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312   -0.8223    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -0.6082    2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559   -1.9524    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -2.1876    2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138   -3.0990   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -3.1415   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688   -2.3114   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936    1.9957    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    2.2086    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270    1.2324    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -0.1181   -2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    1.5147   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388    1.1099   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1734   -0.7648    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130    0.2589   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205   -1.3118   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    1.4496    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -1.8777   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -1.1212   -2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -0.7115   -2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012   -0.2116   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -1.8979   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714   -1.4530    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  5 18  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 38  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10935078

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
6
1
5
13
3
12
11
7
2
4
14
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.54
10 0.48
11 0.58
12 -0.08
13 -0.08
18 0.66
19 0.06
2 -0.58
3 -0.41
38 0.37
4 -0.57
5 -0.57
6 -0.65
7 -0.08
8 0.05
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
1 6 donor
4 6 8 10 11 rings
4 7 14 15 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A6DB2600000008

> <PUBCHEM_MMFF94_ENERGY>
46.6972

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11759241 127 11384116353584562179
12011746 2 18114176411365308959
121448 382 10809349931657133828
12346177 29 18340477954528937791
12403260 363 18201719587509398589
124424 183 18408044009138642221
12507560 18 18260830358736161665
12553582 1 18336533950701665122
12592029 89 18272376360589240255
12633257 1 18341347659862998619
12760667 363 18198622125894647710
12788726 201 18190176781196981904
128620 24 8070029969171766786
12916754 54 18269555116978976343
13134695 92 18272089434950962248
13533116 47 18118968242027345275
13583140 156 18119820350294851481
14251764 38 14477245950758504626
15238133 3 18339659840568538997
15295992 7 18336558208840347377
16945 1 18058471900943251423
17349148 13 17560804350698612503
17492 89 18125157388284423311
17804303 29 17967818266634081955
1813 80 17895483535805425318
192875 21 17561083626831571785
20281475 54 17022897978081866450
20600515 1 18270694094792301188
20681677 155 16443066109957676849
21033648 29 16988550269695639042
21069387 34 17917700344796568597
21618674 57 18261114058553241969
23175994 123 18409173194627043940
23184049 59 17988921167404359860
23402539 116 18202277001392341909
23503958 8 17386298695696417659
23557571 272 12031521976978975347
23559900 14 17822856510450060453
312423 11 18193001632516132799
351380 180 18343863329682661721
474 4 12463570711700701858
474229 33 9151162152093702964
5104073 3 18200319956441474099
59755656 215 17822004282166056495
74978 22 18340488988273125013

> <PUBCHEM_SHAPE_MULTIPOLES>
380.77
9.44
2.17
1.57
7.62
0.74
0.06
-2.94
1.15
-0.3
0.31
-0.7
-0.47
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.657

> <PUBCHEM_SHAPE_VOLUME>
233.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$