64005324
  -OEChem-05052416173D

 29 29  0     0  0  0  0  0  0999 V2000
   -0.2516    3.3736   -0.5372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    1.4862    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604   -1.6488   -0.1604 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7666   -2.6715    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -0.1887   -0.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -1.6481    0.1437 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1309   -0.3466    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -0.7556    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448    0.9809   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    0.7278    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    0.7483    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -0.4268    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -1.3972   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    1.8983   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -0.4519   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.8734   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    0.6982   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -2.2512   -1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -0.7695   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    0.0243    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -1.6532    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891   -0.9896    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    1.7759    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    0.8631   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    1.3438   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -1.3118    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    2.7613   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675    0.7156   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -3.0085   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 18  3  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
64005324

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
9
1
10
5
12
8
3
4
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.54
11 0.09
12 -0.15
13 -0.2
14 0.18
15 0.13
16 -0.15
17 -0.15
18 -0.18
19 0.37
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.18
3 -0.52
4 -0.52
5 -0.73
6 0.91
7 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
3 7 8 9 hydrophobe
6 11 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
03D0A4CC00000002

> <PUBCHEM_MMFF94_ENERGY>
50.442

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.678

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18333733520149782491
13296908 3 18201719518452324614
13965767 371 11815080879547222523
14252887 29 18270965755620813602
14790565 3 18048880697959632181
15342816 4 18186514432165483410
16945 1 18191863418653345792
17804303 29 18412263926387166921
18186145 218 18188491259756997884
19107657 162 18343015575810075006
19141452 34 18201441415452638063
20281475 54 18272095980480484824
20645477 70 17685482544608562831
20693207 138 18200319801764336564
20871998 22 18340771536859927213
20871999 31 18187640310792629581
221490 88 18342182142139187990
22213442 358 18335982085721283157
22943178 12 18271797983054762672
23402539 116 18113888369483978608
23526113 38 17844507943163628504
23557571 272 18408600366539154512
23559900 14 18268987592995790830
2748010 2 18267003094229123913
2871803 45 18335417975989652247
314173 41 18262521527778759323
6049 1 18201715099121050224
7364860 26 17977665630127592337
8809292 202 18340771420758517318
9709674 26 18341046324804562846

> <PUBCHEM_SHAPE_MULTIPOLES>
344.73
8.11
3
1.1
2.73
0.61
0.11
-5.41
-1.51
-1.81
-0.5
1.15
-0.18
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.63

> <PUBCHEM_SHAPE_VOLUME>
198.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$