213012
 OpenBabel05082101313D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2113    2.3963    0.0947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -2.5553   -0.1330 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -1.3172    0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -0.1545   -0.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -1.3495   -0.0834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    2.5157    0.1132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    1.2272    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    1.0462    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -0.2508   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    0.1214   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -1.1342   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.5453   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    0.2379    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    3.3305    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246    2.6240    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -1.5102    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
213012

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.49
12 0.63
13 0.15
14 0.4
15 0.4
16 0.5
2 -0.18
3 -0.65
4 -0.57
5 -0.62
6 -0.9
7 0.1
8 0.18
9 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 3 4 12 anion
6 5 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0003401400000002

>  <PUBCHEM_MMFF94_ENERGY>
42.5591

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11014626682404136818
14128692 85 18268157619929093950
161256 15 18124882505949986996
16945 1 18411980234980439175
193761 8 18339078306222893529
20645476 183 17899158038724095278
20645477 70 17764867283971012359
20871998 184 18201720652091868351
21040471 1 18124032317136671040
21501502 16 18339645666965140665
22802520 49 17771647667009209142
2334 1 18123468547229631063
23552423 10 18190181380552866253
23559900 14 18056199065113662118
2748010 2 18195804291897267757
81228 2 18341326721733984635

>  <PUBCHEM_SHAPE_MULTIPOLES>
228.99
3.68
2.76
0.72
0.67
1.33
-0.01
-1.98
0.26
0.07
-0.24
-0.25
-0.18
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.612

>  <PUBCHEM_SHAPE_VOLUME>
134.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
