NMPC 649-benzyl benzoate (2345)
  -OEChem-12012306403D

 28 29  0     0  0  0  0  0  0999 V2000
    0.0384    0.5677   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881    2.4489    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    0.4999    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    1.3848    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    0.2801   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    0.0929    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    0.0951   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    1.2167   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -0.7297    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -0.7276   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    0.7551    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -1.0932   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711   -1.1399   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -0.1431    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -1.9914   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127   -1.5163    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    2.0296    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0313   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    0.4046    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    0.4086   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -1.0514    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -1.0476   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025    1.8210    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -1.5085   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5481   -1.7807   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    0.2266    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -3.0609   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436   -2.2157    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2345

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
19
15
6
9
12
21
18
8
4
20
2
5
3
17
13
10
16
7
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.14
4 0.42
5 0.09
6 -0.15
7 -0.15
8 0.63
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 3 6 7 9 10 13 rings
6 5 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000092900000001

> <PUBCHEM_MMFF94_ENERGY>
43.7677

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18408886239356342601
11458722 379 18334296461418492363
11543360 7 15430319182570985451
11578080 2 17605248797075201348
12032990 46 18339928211799982741
12236239 1 17749391434470725910
12346177 29 18341602712079604541
12363563 72 18341336664208643940
12403814 3 13254796815774041787
12553582 1 18334294270926661897
12555020 224 18410001157601911791
13167823 11 18186239532551451306
13675066 3 17560798831533826601
13862211 1 18411697729987401335
1420 369 18411701010461401979
14252887 29 17060342899075150902
14386348 63 18060703875119514926
14576447 43 17894914010462931498
15239191 94 18333730234230548002
15880784 105 16487249993399766319
15885798 251 18412263960657390449
16752209 62 18188478091302826953
17804303 29 18413108377066101113
17834072 8 18260541221901518941
1798214 20 17894627063101747754
18186145 218 13190335764325136213
18915474 69 18113623412687659958
19107657 162 18201720652239236366
19141452 34 17988924509348079455
193927 3 18337681900669892659
19862831 5 17385442124334865688
200 152 16877942715851252092
20281475 54 18411705391206711544
20291156 8 18334012821561622757
20374829 77 18410291419559106391
20403669 9 18341896302943019535
20432913 95 16917350333229035758
20645477 70 18337109084954728078
21267235 1 18408611378977687371
2215653 11 18202000997792457895
22646028 1 18113898256113435714
22646028 28 18334574650723758650
22959321 94 18409443683056163002
23402539 116 18272081661334086557
23402655 69 13912323473692797454
23403322 49 18410857668110825031
23559900 14 18413105086942109544
26918003 58 17561361768692004034
3004659 81 18186803586596259094
3060560 45 15068623786464671890
314173 41 18336833081782209096
351380 3 18187085057046153723
4325135 7 18334858347058501980
4921388 177 15430329074060081875
5104073 3 18341898540926696249
5281201 14 13695863693269384362
559249 180 18042396933207188403
573450 72 18334008354874756345
5924683 9 16773223115656880431
67856867 119 18187928451833306036
960060 61 17458063785123336998
9709674 26 18192995048225753531

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
10.73
1.81
0.98
0.73
0.22
0
-4.88
0
-1.31
0
1.34
-0.13
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.521

> <PUBCHEM_SHAPE_VOLUME>
175.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
