NMPC 701-Butylacetate (4398339)
  -OEChem-12012308453D

 19 18  0     0  0  0  0  0  0999 V2000
   -3.2680    0.7965    0.0225 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3229   -1.2824    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    0.4535   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -0.3021   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -0.5122   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    0.6378   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    0.2301    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -0.0212    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    1.1286   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    1.0755    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -0.9157   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.9938    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.1154   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.2044    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.2776    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    1.2984   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    0.9105   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    0.8161    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -0.4792    0.0559 H   0  0  0  0  0  0  0  0  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  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
4398339

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
2 -0.9
6 -0.11
8 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 1 2 8 anion
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00431D0300000002

> <PUBCHEM_MMFF94_ENERGY>
1.3711

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410856551308441264
12932764 1 17385712604290295924
14325111 11 18410856564277700206
190213 19 17632579353379497512
3248919 1 17346608468890113212
5460574 1 9151173151631152244

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
6.62
0.95
0.59
2.95
0.13
0
-0.27
-0.16
-0.44
0
0.07
-0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
274.174

> <PUBCHEM_SHAPE_VOLUME>
99

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
