NMPC 646-Benzoic acid, 3,4,5-tris(trimethylsiloxy)-, trimethylsilyl ester (519814)
  -OEChem-12012306393D

 66 66  0     0  0  0  0  0  0999 V2000
   -3.7442   -1.5367    0.7230 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    3.4231   -0.2429 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.7166   -3.8122   -0.5118 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.9147    0.5935 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.9836   -0.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    1.7740   -0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -2.5526   -0.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    0.5849    0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272    2.5174   -0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -0.4012   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    0.9877   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874   -1.1950   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    0.7754   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592    1.5828   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -0.5998   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2802   -2.2331   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931   -2.9136    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032   -0.1498    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    3.7579   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    4.1734    1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681    4.3050   -1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -3.7727    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -5.4795   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628   -3.6743   -1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    1.4100   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256   -0.5292    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    1.1732   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    2.4538    1.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715    2.6567   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -1.1910   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952   -2.5993    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0088   -3.0627   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684   -1.4595   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -3.2594    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -2.5630    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -3.7652    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993   -0.5284    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    0.6351    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    0.2949    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407    3.2898    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626    4.8334   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242    3.3511   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    4.1001    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698    5.2315    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    3.6590    2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    5.3663   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    4.2301   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    3.8712   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -4.6499    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -2.8807    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -3.7839    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -6.2944   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -5.6063    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751   -5.5597   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -4.5480   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -3.6272   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -2.7834   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383   -1.4445    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -0.6988    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870   -0.3281    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    0.2904   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784    1.3519   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4038    2.0340   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    3.3316    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    2.6415    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183    2.3334    2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519814

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
16
6
1
12
14
9
10
7
11
15
13
4
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 0.54
10 0.08
11 0.08
12 0.08
13 0.09
14 -0.15
15 -0.15
16 -0.08
17 -0.08
18 -0.08
19 -0.08
2 0.54
20 -0.08
21 -0.08
22 -0.08
23 -0.08
24 -0.08
25 0.63
26 -0.08
27 -0.08
28 -0.08
29 0.15
3 0.54
30 0.15
4 0.54
5 -0.38
6 -0.38
7 -0.38
8 -0.45
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 9 acceptor
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
0007EE8600000002

> <PUBCHEM_MMFF94_ENERGY>
51.8319

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17608344879936982834
10930396 42 17836333284596362544
1100329 8 17691127454269227599
11049842 53 18264227828724000980
11578080 2 18128826244253951313
12422481 6 18335144167650397514
12788726 201 18191313869446105488
12925494 130 18196082236321664912
12930653 34 18410856525343374477
13140716 1 17977663435398959834
13617811 41 18263658418395688622
13757389 114 18051995875965605470
13911987 19 18190742144890089751
14178342 30 18335422318359590876
14790565 3 18410573985652559110
15042514 8 18050567640563681646
15439362 3 17834393419757419940
15775530 1 18195537986497367303
15927050 60 18268430123278260117
20028762 73 18129102405998063815
20600515 1 17912378819997676709
20642791 105 18409720772961753609
21033648 29 18201420507383381064
21796203 349 17322714058336762307
22182313 1 18200327532204491460
23558518 356 18261679151853716087
23559900 14 17909823241563646310
283562 15 18412262861087662357
3178227 256 17976267052054648795
3380486 77 18120951756650532469
469060 322 18337969968717166073
5104073 3 18335406968816849904
5171179 24 18197226845064233639
5265222 85 18339651131086876516
5385378 56 18053382098178241944
6004065 56 18125154098982805959
9981440 41 18339911632978463185

> <PUBCHEM_SHAPE_MULTIPOLES>
619.73
10.79
7.48
1.57
9.42
3.26
-0.25
-6.29
-3.76
-3.99
1.45
0.28
0.11
2.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1163.156

> <PUBCHEM_SHAPE_VOLUME>
390.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
