10267191
  -OEChem-06192615443D

 28 28  0     0  0  0  0  0  0999 V2000
    3.7057   -1.3978   -0.8264 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -1.9663   -0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    1.5959   -0.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    1.7460   -0.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    0.2658    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.7773    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -1.0846   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    1.2277   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    1.1551    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.6941   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -1.5457   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -0.6563   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -2.6105    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    1.7993    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    0.0279    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    1.6213    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    0.3906   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    2.0071   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    2.2097    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -2.6015   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194    2.5234    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446    1.0300    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -3.4230    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -3.0355    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.9121    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278    0.8541    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    2.4272    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    2.3204    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  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 11  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10267191

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 0.08
11 -0.15
12 0.08
13 0.28
14 0.28
19 0.15
2 -0.36
20 0.15
21 0.36
22 0.36
3 -0.36
4 -0.99
5 -0.14
6 0.14
7 0.08
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 5 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
009CAA3700000002

> <PUBCHEM_MMFF94_ENERGY>
51.3579

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340486759090308676
11680986 33 18342460344176518210
12532896 13 18334568041101405899
12730499 353 17899414191539466989
13140716 1 18413114956892753834
13380535 21 18339376252435808804
13380535 76 18412535522527633597
14115302 16 18189071810549663318
14648413 74 18413111671369216690
14897335 6 18342729736977890444
14911166 2 18268436732932358846
14993402 34 18195815067944073598
15219456 202 18342460378346371978
15279308 100 18336550430158630380
16945 1 18197790911761243302
18186145 218 18338792300192829437
18380122 1 18053392273013255674
193761 8 18340210786045871022
20511035 2 18413112783649767158
20588541 1 18195257624165248998
20715346 28 18341901843629880506
21029758 11 18057042402862595284
21501502 16 18411985801316246110
21524375 3 18264210206035237367
22182313 1 18270691977362569334
2334 1 18268998746630421006
23402539 116 17698159552619771934
23402655 69 18052249606050312821
23559900 14 18340215081878538654
25 1 18193557766366777629
2748010 2 18341904034015806814
7364860 26 18131632275390336212
74978 22 18410578366350532390
81228 2 18043817695952254731

> <PUBCHEM_SHAPE_MULTIPOLES>
283.33
6.16
2.64
0.98
0.63
0.79
0.12
-1.86
-1.11
0.17
0.68
-0.11
0.07
1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.37

> <PUBCHEM_SHAPE_VOLUME>
175.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
