24856238
  -OEChem-04242413023D

 40 41  0     1  0  0  0  0  0999 V2000
    0.8864   -2.4824   -0.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    2.4825    0.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969   -1.1239   -0.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    2.6327   -0.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    1.0877   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    0.6731    0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -0.1846   -0.3770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -0.3892    0.6010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4181   -0.5504    2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -1.3015   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -0.4754   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -1.9020    2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -0.4332    2.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    1.9827   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   -1.3097   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    0.2799    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.0286   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574   -1.3888   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    0.2007   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335   -0.6337   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    3.8497    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219   -1.0426   -0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315    0.2423    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -2.7406    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   -2.0088    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -2.0101    3.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -1.2002    2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829   -0.5564    3.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    0.5497    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -1.9076   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479    0.9366    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   -2.0350   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    0.7884    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961   -0.6945   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    4.5022    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466    3.9763   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    4.1128    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -0.3101   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3643   -0.7821   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948   -2.0245   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24856238

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.58
11 -0.11
14 0.78
15 -0.15
16 -0.15
17 0.78
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 0.28
22 0.28
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.28
7 -0.12
8 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 4 acceptor
1 5 acceptor
3 9 12 13 hydrophobe
4 6 7 8 10 rings
6 11 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
017B46AE00000001

> <PUBCHEM_MMFF94_ENERGY>
68.554

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17275100652088175260
10759866 29 17463120246311630501
10863032 1 17774436230096876485
10948715 1 13406786709969263607
11578080 2 17488725797099286296
12035759 4 17681540442444045605
12293681 4 18262255347544093233
12654903 92 18130779109938078013
12788726 201 18337955572012611088
13134695 92 16886605772261440543
13149001 5 17896322600057150037
13294875 104 17461970414324495841
14115302 16 17489590116803040967
14817 1 8959340284101754721
14863182 85 15687251053952917167
15238133 3 17825921781828929125
16945 1 17604137220461335448
18186145 218 17676204701582570222
18721546 61 18265621978585571761
19765921 60 17749098981225362331
200 152 17275107215331265622
20600515 1 17911761891169612171
22112679 90 18046046182324793769
23402539 116 18337111172641273342
23419403 2 17679891437079782833
23526113 38 18043252550975087584
23559900 14 16774072977888949498
25 1 18113051645129482623
2748010 2 17974583685964976328
34934 24 18192151491048054065
3729539 64 16010713799007316874
394222 165 15937243400629273784
5845 1 12892785803078389098
68419 9 17683223786140490049
7226269 152 17968362542360298912
7832392 63 18342731928007349493
81228 2 18334863779575368528
9981440 41 17044560809570650913

> <PUBCHEM_SHAPE_MULTIPOLES>
413.44
6.2
2.88
1.99
2.56
3.35
1.54
-2.11
-4.22
-0.18
0.04
-0.35
-1.18
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.095

> <PUBCHEM_SHAPE_VOLUME>
230

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$