70119808
  -OEChem-04252405513D

 42 42  0     0  0  0  0  0  0999 V2000
   -0.2369   -2.5915   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    1.9160    0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611   -1.3217    0.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -0.3684    0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    1.1836   -0.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    2.4667   -1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143   -0.3276   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -1.6269   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873    0.6377    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    0.0247   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -1.9611   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    0.3036    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667   -0.9958    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -0.0650    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -0.4924    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423    0.3427   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -2.7271   -2.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576   -0.0849    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    2.7756   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992   -0.2860    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113   -0.9531    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    4.1509   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    0.3579   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486   -2.9735   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443    1.0960    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -1.4680    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -0.5748    2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    0.2359    2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5634   -0.2990   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800    0.9722    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -3.4996   -2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -1.7906   -2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -3.0384   -2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3923   -0.7206    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162    0.5298    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0512    0.0690    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4480   -0.7617    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894   -2.0136    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038   -0.7634    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    4.5406    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    4.8158   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    4.1151    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70119808

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
19
35
51
53
15
58
52
16
49
48
11
5
28
26
12
23
50
36
31
57
30
60
21
46
56
54
42
24
3
14
27
17
55
37
32
59
47
43
25
10
9
13
61
4
38
20
39
45
44
22
40
6
33
41
63
62
29
8
34
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.18
11 -0.15
12 -0.15
13 0.08
14 -0.12
15 0.14
16 0.71
17 0.28
18 0.28
19 0.66
2 -0.23
20 0.28
22 0.06
23 0.15
24 0.15
25 0.15
3 -0.36
4 -0.43
5 -0.57
6 -0.57
7 0.03
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 15 hydrophobe
1 3 acceptor
1 5 acceptor
1 6 acceptor
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
042DF18000000001

> <PUBCHEM_MMFF94_ENERGY>
78.3628

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
11595378 159 18116126984001442448
12236239 1 18114465638494296578
12403814 3 18412262860955676736
12553582 1 18262785371698266915
12633257 1 17703793669106476690
12788726 201 18041550356651403033
13140716 1 18198061584694809658
14142880 1 18130514015956546289
14251751 93 18335697183819385426
14910302 57 17916602976758458710
14955137 171 18195553569192475147
15490181 8 17761759677188638397
1601671 61 18340779191124625657
200 152 17458060482203614218
20600515 1 18129955601224481253
21029758 27 18262807388185727617
21330990 113 18201733820703931073
21339142 126 18410851070676873054
22182313 1 18128261090861169758
2297311 6 18410866451540290100
23402539 116 18272083924560214479
23557571 272 18409453552849071036
23598288 3 18189875557485896922
2748010 2 18124895477653339911
3250762 1 17836939897297668167
34934 24 18121223335642862788
350125 39 18125736585998372319
4409770 3 18187633662436437149
465052 167 18190473847079388147
59755656 215 18272095933447231166
81228 2 17697848686675764110
90316 7 18409726274719381809
9862522 239 18270386188723851446

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
9.69
3.35
1.39
11.74
3.03
-0.33
-3.11
4.46
-2.38
-1.77
-0.06
-0.55
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.052

> <PUBCHEM_SHAPE_VOLUME>
240.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$