213012
  -OEChem-05042415163D

 16 16  0     0  0  0  0  0  0999 V2000
    1.2108    2.3968   -0.0944 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -2.5557    0.1331 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4284   -1.3196   -0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -0.1530    0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -1.3493    0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    2.5154   -0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    1.2271   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    1.0465   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -0.2503    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    0.1211    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.1344    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -0.5446    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    0.2373   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    3.3306   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251    2.6235   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899   -1.5134   -0.9756 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>
0003401400000001

> <PUBCHEM_MMFF94_ENERGY>
42.5545

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11493667762238849708
12524768 44 18267027347782551551
12716758 59 18195810669676048654
161256 15 18195256743348566157
16945 1 18409450258724926595
193761 8 18338237179827644893
19973954 147 18411419535505582400
20645476 183 17753635458600784046
20645477 70 17906448084881060911
20871998 184 18272649073347058743
20871998 22 18268439103480427943
21040471 1 18120937191904481604
21501502 16 18265335182223463337
22802520 49 17985275066666886518
2334 1 18121218950734162179
23552423 10 18116432733309993221
23559900 14 18054794975869683830
241688 4 18336828709811437785
2748010 2 18265892652035790471
528862 383 17760361493260616474
81228 2 18410011022698340979

> <PUBCHEM_SHAPE_MULTIPOLES>
228.99
3.67
2.76
0.72
0.67
1.33
0.01
-1.98
-0.26
0.07
0.24
-0.24
-0.18
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
465.61

> <PUBCHEM_SHAPE_VOLUME>
134.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$