8805
  -OEChem-04242415053D

 24 24  0     0  0  0  0  0  0999 V2000
   -5.2669    1.1010    0.0194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522   -1.2016   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    1.6453    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.5966    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -0.4918    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -0.2838   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    0.7649   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -1.6444    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058    0.8689   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -1.5404    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -0.1756   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273    0.4377    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949    1.2111   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -0.0948    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    1.7005   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -2.6300    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    1.8663   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -2.4536    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -1.5473    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    1.7680    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.7488   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -0.6765    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483    0.7363   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -0.7297   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8805

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 -0.15
11 0.42
12 0.57
13 0.35
14 0.06
15 0.15
16 0.15
17 0.15
18 0.15
19 0.37
2 -0.57
3 -0.57
4 -0.55
5 0.12
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0000226500000001

> <PUBCHEM_MMFF94_ENERGY>
39.0404

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18342453755469871888
11401426 45 18343016692227109397
11471102 20 18340485573494497911
11543360 7 15697708302706636181
12119455 92 17489586757948549134
122479 349 18335142037373154498
12346645 44 18410855421826910099
13214271 11 18409449198179403439
13380535 76 18411702092972638526
14325111 11 18410573998041640774
15196674 1 18410856602832334980
15501527 16 18410857672036657145
17834072 33 18130782378518940597
17834072 8 18271813393502766732
17834076 25 18335702728057694525
18186145 218 18334853909549988332
187816 3 17346599664117440394
200 152 17561360673316996877
20645477 56 18261394417086414293
20645477 70 17917151572208977295
212847 35 18335422370316033668
23402539 116 18273489083250913268
23402655 69 18201999923628698909
23559900 14 18272090479281668766
293599 30 18412263917464974861
3545911 37 18410295792099525317
366044 4 18410573980883175987
449060 50 18409452449627765549
449060 62 18341049622959709387
4990 188 17989494017352246646
5104073 3 18336545009978533720
53812653 166 18413103952922621825
58051976 378 18342738468598904709
6430166 295 18410290311510278536
69090 78 18271803553564211150
7364860 26 18267866073650343022

> <PUBCHEM_SHAPE_MULTIPOLES>
273.26
9.67
1.57
0.6
0.26
0.2
0
-3.55
-0.03
-0.31
0
-0.03
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.234

> <PUBCHEM_SHAPE_VOLUME>
159.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$