2328071
  -OEChem-05082404043D

 30 31  0     0  0  0  0  0  0999 V2000
   -5.8768    0.8691    0.0110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -2.6371   -0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    1.3731    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    1.4957    0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.5727    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    1.4550   -0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -0.6776   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699   -1.4080   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    0.8000    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    0.8449    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.3905   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -0.8332   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -1.2100    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    2.9153   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -0.6061    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -0.5434   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -0.0777    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307   -0.0148   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839    0.2181    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -2.4781   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768   -0.8601   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478   -2.3004   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433   -0.9032    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106    3.3072   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    3.2831   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    3.2818    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.8323    2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419   -0.7206   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430    0.0985    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1153    0.2106   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2328071

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 12 15 16 17 18 19 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0023860700000001

> <PUBCHEM_MMFF94_ENERGY>
51.7487

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906453225656207654
10967382 1 18410855473508968326
11471102 20 18410292518975691198
12236239 1 17775283855268163391
13134695 92 18409725132426561372
13140716 1 18265611172816944746
14790565 3 17975705196985766940
15196674 1 18410855494514449315
15219456 202 18186803607949789059
15375358 24 18187363242119918699
15653759 3 17168143464036949995
16945 1 18410856577162693046
17834072 33 18343017822473713775
1813 80 17771078098474781278
18186145 218 18341056306181990622
18785283 64 17897175816923026477
19049666 15 17750507386927557303
200 152 18131346401924054755
20645476 183 17846211202961144943
20645477 70 18411980239201943486
21033648 29 17676472948598443501
21267235 1 18340212890643234030
221357 26 18336538314530941053
22289505 5 18336820879843606981
23175994 123 18262243213834441047
23184049 59 18411985766766506207
23402539 116 14907891640487557793
23402655 69 18272367581511972373
23557571 272 16660926573827480911
23559900 14 18408603669405733690
25 1 18335979856448263390
2748010 2 18195521485649597918
2838139 119 18268140965080700573
335352 9 18410856547266883350
34934 24 18341326790564062084
4072396 5 18336814339204384226
474 4 18340206396383442849
5104073 3 18336825385243188979
77492 1 17704071789756108783
8272917 22 18342178825965623095
84936 182 17843678013368838688
9971528 1 18202562861319625874
9981440 41 17265231637681364360

> <PUBCHEM_SHAPE_MULTIPOLES>
365.31
9.73
2.15
0.92
5.85
0.73
0
1.46
-0.08
-2.61
0.01
0.99
-0.11
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.349

> <PUBCHEM_SHAPE_VOLUME>
204.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$