18730
  -OEChem-06302402193D

 39 43  0     0  0  0  0  0  0999 V2000
   -6.5011   -0.9800   -1.1370 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    0.1883    2.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.5893   -0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768    0.6810    3.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    3.8934   -0.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -5.2541   -0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    1.2441   -0.9809 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    0.0532    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    0.3428   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    1.0813    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -1.3653    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    0.6080    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.7005   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -1.5946   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.5112    2.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    0.3732   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    2.4326    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -2.4774    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    0.9104    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    1.6434   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -2.8975   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    0.6764   -1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    3.3723    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -3.7776    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247    0.9429   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    2.9777   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -3.9875   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430    0.2907   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    0.1686   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    2.7706    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -2.3430    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390    1.1161    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436    1.3281   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -3.0618   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063    0.7056   -2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    4.4113    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -4.6169    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    3.4456   -1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -5.8836   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  2  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 26  1  0  0  0  0
  5 38  1  0  0  0  0
  6 27  1  0  0  0  0
  6 39  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  2  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  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  2  0  0  0  0
 16 29  1  0  0  0  0
 17 23  2  0  0  0  0
 17 30  1  0  0  0  0
 18 24  2  0  0  0  0
 18 31  1  0  0  0  0
 19 25  2  0  0  0  0
 19 32  1  0  0  0  0
 20 26  2  0  0  0  0
 20 33  1  0  0  0  0
 21 27  2  0  0  0  0
 21 34  1  0  0  0  0
 22 25  1  0  0  0  0
 22 35  1  0  0  0  0
 23 26  1  0  0  0  0
 23 36  1  0  0  0  0
 24 27  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18730

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.27
10 -0.14
11 -0.14
12 0.09
13 0.08
14 0.08
15 0.63
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.18
26 0.08
27 0.08
28 0.57
29 0.15
3 -0.17
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.45
39 0.45
4 -0.57
5 -0.53
6 -0.53
7 -0.48
8 0.71
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
5 2 8 9 12 15 rings
6 10 13 17 20 23 26 rings
6 11 14 18 21 24 27 rings
6 3 8 10 11 13 14 rings
6 9 12 16 19 22 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000492A00000001

> <PUBCHEM_MMFF94_ENERGY>
83.9867

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.974

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17541997247524514172
10693767 8 18130231441658209950
10930396 42 17898261980974004802
11045515 52 17758960320394150558
11101153 10 17760093913664612958
11227688 84 17689464605841021051
11421498 54 18131350826073082297
11443803 9 17900518370783908792
11488393 25 18334859407203638315
11578080 2 17317651683501228089
11582403 64 17677879300704676328
11725454 13 17604139419505962889
11763715 3 17619088139411879494
12293681 160 17773880989589133856
12553582 1 17762644805656047698
12730499 353 18335424607840864645
12788726 201 17275393088512359531
13009979 54 17416124967065834091
13140716 1 18124630628421081906
1361 2 18262797509824692677
13681431 1 18120087286991712592
13911987 19 18118147813380151078
15219462 58 17832473835811371145
15324884 4 17751951200340147008
15842332 3 17773050669589687977
17138139 8 17630308969105452615
17980427 26 17910153223674086633
1813 80 17770219349496102311
18915476 22 18336558174174497769
19319366 153 18129084762425191271
19930381 70 18408318865697759837
21344244 246 18411699851316487790
22182313 1 17531830003652223275
22907989 373 17401213760006350756
23419403 2 17608408720082404361
23522609 53 17988938752093090425
23559900 14 18124292949570809973
238 59 18335704922727804549
4409770 3 17690555712401447190
46194498 28 18189041024461358477
484989 97 18264781024147646974
57527295 17 17607812690433546987
6442390 28 18193830681405056599
70251023 43 18192994825119426085
7471813 234 17905612103544785830
7970288 3 17693371145195935671
81228 2 17182522009922492026

> <PUBCHEM_SHAPE_MULTIPOLES>
545.75
8.74
4.98
1.77
15.09
5.55
1.39
-4.03
-5.25
-8.14
-0.78
1.19
-0.49
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1243.483

> <PUBCHEM_SHAPE_VOLUME>
287.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
