754607
  -OEChem-04242402083D

 31 32  0     0  0  0  0  0  0999 V2000
   -1.9644   -0.0346   -2.5609 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -1.0170    0.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    0.1959    0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    3.4053   -0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -0.4650    0.4504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591    1.7572   -0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3279    1.2177    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451   -0.1897    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -1.8370    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661    0.4641    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    1.5798   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    2.2417   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    0.6990    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -2.6327   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -0.0880   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473    0.6077    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -0.9319   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -0.2363    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -1.0059    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062   -3.7303   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -1.8477    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300   -2.2672    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    2.6000   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    2.4311   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -2.3077   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    1.1986    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241   -1.5390   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658   -0.2943    2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031   -1.6631    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -4.2716   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -4.1052   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  3  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
754607

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
6
2
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.69
11 -0.18
12 0.62
13 0.03
14 -0.29
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.3
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
6 13 15 16 17 18 19 rings
6 5 6 7 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000B83AF00000001

> <PUBCHEM_MMFF94_ENERGY>
52.8246

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 15733385368059452005
12236239 1 17988646345854197497
12363563 72 18115302246468217506
12553582 1 18195248802139256214
13140716 1 18120655996369813984
13965767 371 17198864802570654977
14863182 85 18336838549871916470
15375462 189 18060137660864257361
15422964 175 18336550404230453842
15635459 17 18187364333152602683
16945 1 18336547204501242200
1813 80 18127426561187638390
18927931 339 17833266420460457050
200 152 18340198691729065449
20645477 70 18335410301373321663
22112679 90 17560237063129331133
22445834 79 18202283610851157521
2255824 54 18266184009563957260
2334 1 17759807343900932616
23557571 272 16732693957204604453
23598288 3 17560799875711987433
23598291 2 17987805107204347207
238 59 17829004957860760463
2748010 2 18191857925548254260
7097593 13 18200325324870849881
7364860 26 18411143558166002104
77492 1 17988368190750316353
81228 2 17616795653193319288
8272917 22 18410863174532945173
84936 31 18190185765988957893
9709674 26 18334018302425481835

> <PUBCHEM_SHAPE_MULTIPOLES>
385.89
6.9
3.14
1.43
1.94
0.85
-0.64
2.32
1.33
-3.52
-0.76
1.51
0.2
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.952

> <PUBCHEM_SHAPE_VOLUME>
214.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$