6604200
 OpenBabel05082101313D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.9737   -0.1154   -0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    1.1352   -0.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640   -2.1604    1.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457   -0.5132   -0.2428 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.7754   -1.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -0.2146    0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -0.6877    0.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.3274    0.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124   -0.7279   -0.4303 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7676    0.8752   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239    0.4881   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -1.1448    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550    0.8991    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    0.8100    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.8558    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725    0.2001    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    1.4032    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    1.8365   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.8843   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -1.1584    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    1.7940    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    2.7675    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669    1.8976    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 23  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
>  <PUBCHEM_COMPOUND_CID>
6604200

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
3
9
8
2
4
10
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.28
10 0.36
11 0.57
12 0.69
13 0.05
14 0.47
15 -0.15
16 0.22
17 -0.15
2 -0.57
20 0.37
21 0.06
22 0.15
23 0.15
3 -0.57
4 -0.52
5 -0.52
6 -0.3
7 -0.49
8 -0.51
9 0.96

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 7 donor
1 8 acceptor
5 1 13 15 16 17 rings
5 6 7 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
0064C5A800000006

>  <PUBCHEM_MMFF94_ENERGY>
37.3553

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.846

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18343585148561343143
10912923 1 18410577253848644464
11045515 52 18113896074655873365
11046707 91 18059853982859376329
12107183 9 17617378376975445512
12236239 1 18409169900482040941
12553582 1 17988069084858866487
13167823 11 18410293566758021762
13760787 19 18340491075416344769
14528608 73 18334582373465574692
14576447 43 18410007775428739022
15242433 33 18409729564933232335
15375358 24 15646774491902158536
17834072 33 18410856572778113524
18186145 218 15719681956693720592
18222031 100 17274812584837948693
18915474 69 18411980273514001046
19026448 5 18337674113799129128
19050596 39 18409731716564096376
19422 9 18339642231017508882
200 152 18334294275364196733
20279233 1 15502380014945773896
20281475 54 18340765931848309496
20300324 65 18343588447016754273
20645477 70 17240758441861778682
21054139 6 18335979869950798606
21065198 48 18338801113286145280
22485316 2 18408882902071963985
22646028 1 18409728439240220688
2297311 6 17418106420126155845
23402539 116 18410291393536296565
23402655 69 18334294227845457916
23557571 272 17203342078158805377
23559900 14 18201710812517088993
238078 22 18271246144202939063
300161 21 18408882910656740769
351380 3 18272367607472005103
474 4 17896046588959802876
57096353 35 18335708251575509036
573450 72 18269833133989873985
602551 16 16916776435588782142
603831 33 18409444786752027203
633830 44 17168433636101162056
9709674 26 18336837394072351482

>  <PUBCHEM_SHAPE_MULTIPOLES>
300.58
11.03
1.7
0.9
0.05
0.3
-0.04
1.57
2.09
-0.37
-0.26
0.23
0.09
-1.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
647.737

>  <PUBCHEM_SHAPE_VOLUME>
166.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
