52440880
  -OEChem-04182419143D

 43 45  0     0  0  0  0  0  0999 V2000
   -2.2937   -1.6659   -0.6307 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    0.0204   -1.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    2.5806   -0.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -0.0579    1.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -4.7377    0.4498 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584   -0.5521   -2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.4015    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -0.4914    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    1.6977    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.8631    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    0.3172   -3.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -1.9743   -2.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -0.0880    2.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    2.1011    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.1781    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -1.2408    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    1.2082    2.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419   -0.1410   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    0.5851    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365    0.3755   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873    1.8734    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6385    1.6528   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    2.3938    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    3.3926   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -3.6098    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790   -0.5945   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -2.6488    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430   -0.1130   -4.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    1.3219   -3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    0.4355   -3.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -2.3874   -3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -2.6362   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -2.0123   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -0.7715    3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    3.1092    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    1.5226    3.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -0.1974   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    2.4611    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599    2.0713   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    3.3858    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    2.7703   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    4.0213   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    4.0390   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  2  0  0  0  0
  4 19  1  0  0  0  0
  5 25  3  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52440880

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
23
22
17
11
10
29
16
34
24
5
9
6
13
35
21
20
15
8
31
14
30
26
2
19
18
27
33
32
28
4
7
25
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.18
13 -0.15
14 -0.15
15 0.11
16 0.33
17 -0.15
18 0.04
19 0.23
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.49
27 0.15
3 -0.36
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.56
6 0.28
7 0.08
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 6 11 12 hydrophobe
5 1 4 16 18 19 rings
6 18 19 20 21 22 23 rings
6 7 8 9 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03202F3000000001

> <PUBCHEM_MMFF94_ENERGY>
85.5793

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17687801225125181635
10764073 3 17768225948501031042
11582403 64 17200194262304284786
11640471 11 17532650354636532956
11725454 13 17057212709387066216
12788726 201 17757268558804944955
128993 33 17751953386299146357
13134695 92 17617648865837372955
13294875 104 18268432326042926022
13965767 371 18047160021895131817
14713325 29 17619667955833428868
15420108 30 17979880913886682690
17980427 23 18055042575442240248
18981168 100 18263103122147964667
20715895 44 18119220932455089133
20905425 154 17184188881892075529
23557571 272 18057042630221698275
23559900 14 16987148324062165149
238 59 16845580858651004692
474 4 18335128761993200777
513532 50 17983560923939577573
5262128 65 17131281134008995625
539174 4 17025976730930177068

> <PUBCHEM_SHAPE_MULTIPOLES>
496.64
6.33
4.14
2.45
7.51
2.8
-1.57
-4.66
-0.12
-0.2
0.46
-3.19
-0.07
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1062.15

> <PUBCHEM_SHAPE_VOLUME>
277.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$