122357
  -OEChem-06042102383D

 21 20  0     1  0  0  0  0  0999 V2000
   -2.6122    0.2326    0.1356 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -0.2070    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -1.7355   -0.8236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730   -0.2637    1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -1.0948   -0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611    1.2198   -1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315    0.8185    1.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    1.5829   -0.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -1.1039    0.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2763   -0.7713   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    0.1247    0.7034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0292    1.1978   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -1.8239    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -1.6924   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -0.0949   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    0.5764    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    1.6665   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -1.9370   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549    0.5087    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682   -1.0905   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    1.7025   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122357

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
32
17
19
4
33
15
7
23
31
1
30
20
25
22
3
34
12
24
6
27
18
9
26
14
11
28
8
5
13
29
10
16
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.51
10 0.28
11 0.34
12 0.45
17 0.06
18 0.4
19 0.4
2 -0.55
20 0.5
21 0.5
3 -0.68
4 -0.68
5 -0.77
6 -0.77
7 -0.7
8 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 5 6 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0001DDF500000002

> <PUBCHEM_MMFF94_ENERGY>
-18.5709

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.726

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18341622528721292905
10857977 72 16515697632291570893
12162725 195 18260539026651081809
12696612 119 17967253104524798060
12932764 1 17968663718093234547
15775835 57 18338240465271852581
170605 34 18260552272488445744
19973954 147 18336263418958668477
20715346 28 15647047179259724211
21028194 46 18341039817754984074
21524375 3 18192429890870034508
230 275 18339919325201339642
23552423 10 18342740663538442679
3248919 1 18343014484914801011
8030462 33 17489866016642948427

> <PUBCHEM_SHAPE_MULTIPOLES>
209.72
5.85
1.52
1.08
2.23
0.01
0.12
-1.42
0.52
-0.65
-0.46
0.06
-0.11
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
385.753

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
