70580375
  -OEChem-05052404583D

 28 29  0     1  0  0  0  0  0999 V2000
    0.9467    2.2109    1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    1.8522   -0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937   -0.8669   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -1.4520   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -2.3341   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    0.0301    0.2525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5270    0.0199   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    1.4390    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -0.4700    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    0.5099   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -0.4699    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -0.9996    2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    0.5101   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    0.0202   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -0.5630   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760   -1.2443    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -1.5461   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -3.0193   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -2.7229    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -0.3520    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    0.9035   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5414   -0.8477    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -1.8632    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -0.2213    2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -1.3399    2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    0.8933   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    3.1153    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094    0.0207   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  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  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 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 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70580375

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.65
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 0.1
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.57
21 0.15
22 0.15
26 0.15
27 0.5
28 0.15
3 -0.19
4 -0.2
5 -0.2
6 0.3
7 -0.14
8 0.66
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 8 anion
6 7 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0434F89700000001

> <PUBCHEM_MMFF94_ENERGY>
36.8165

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17969769797037275258
107287 299 18263650721830280100
11031198 65 18339926033745460572
12202030 40 18042143079239173939
12326174 3 18337653266175470034
12423570 1 14785714792607933500
12716758 59 17167868551617429747
13538477 17 16630244796496438215
13898156 1 16486986106123923123
14817 1 11680007993514462425
15219456 202 18260267477190805052
15375462 175 16732708224975113819
16945 1 18116146671493002175
18186145 218 18041547054312207965
19765921 60 16626849637438667689
19837323 101 16010177279664650375
20201158 50 18262239915315622230
20361792 2 17987798480164859222
20645464 45 17822565105435069353
20645476 183 17203044196712466477
20871998 184 17537730175792908891
21061003 4 18268166278900011538
21947302 44 18261099794655719177
22112679 90 16845024441353409424
22802520 49 17968102988442473183
232386 152 15769476699569571479
23493267 7 14779836984203838473
23526113 38 18115028476668168786
23559900 14 17677609762376114930
2748010 2 17604442910806890291
3286 77 18410017624179294711
77492 1 17132117948088176535
81228 2 17620196434368340976
88987 49 16443059534510524151

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.43
1.95
1.54
0.68
0.37
-0.45
-0.84
1.2
-1.76
-0.33
0.71
-0.09
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.732

> <PUBCHEM_SHAPE_VOLUME>
157.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$