60567196
  -OEChem-04232417363D

 41 43  0     0  0  0  0  0  0999 V2000
   -2.2275    2.2714   -0.7884 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055   -3.6942    0.3259 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -2.4890   -1.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.5324   -1.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -0.8517   -0.5505 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    1.2244   -0.1594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891   -0.9937   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286    0.1078   -2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -0.0816    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    1.4296   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    1.2862    0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -1.6520   -1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -0.7261    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -1.4507   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    1.9785    1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -0.0264    3.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -0.2101   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079    1.3248    3.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -2.4979    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -0.0166   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -2.3046    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -1.0639    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    2.3833   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746    3.5202   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -1.9540   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -1.0535   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    0.2377   -2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -0.2171   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054    2.1021   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    1.2959   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   -1.7900    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    3.0428    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -0.5380    3.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.5578   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    1.8744    4.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.1201    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -0.9274    1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    1.2851    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    3.2292   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    3.7764    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    4.3970   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60567196

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
33
41
10
38
35
60
57
53
59
45
47
2
52
28
24
58
46
32
44
27
54
51
56
61
64
50
22
7
21
25
37
4
42
62
34
9
55
29
65
40
3
8
49
63
23
11
5
6
16
48
14
12
36
26
17
18
43
30
20
39
13
31
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.33
10 0.23
11 0.1
12 0.54
13 -0.15
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 0.12
21 -0.15
22 -0.15
23 0.57
24 0.06
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.37
4 -0.57
5 -0.48
6 -0.55
7 0.3
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 6 donor
6 14 17 19 20 21 22 rings
6 9 11 13 15 16 18 rings
7 1 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039C2E9C00000001

> <PUBCHEM_MMFF94_ENERGY>
89.5752

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16662651724672248213
11582403 64 16881278715486429157
11640471 11 17773324434725497224
11725454 13 17096067092465275415
12403259 327 17392801014078663785
12507560 18 16662886904365104842
12539773 59 17047700984366252405
12633257 1 14779812940861228852
12788726 201 17489595558579651529
128993 33 17912683234600619288
13009979 54 17772460197106440834
13134695 92 17900821544267272830
13583140 156 17970356914660777995
13965767 371 17049923690319348946
13994607 96 16809552199345755620
14142880 1 17981067489044156017
14468879 13 17823689961517614269
15295992 7 17532097094245726689
15664445 248 15266760183778145737
16945 1 18190744137248849831
18981168 100 17823725077301575900
192875 21 18267570321827358864
19930381 70 18261944258557360845
20510252 161 17256534548582771950
20600515 1 16055734607780419963
20715895 44 18053363424140266421
20905425 154 16336901828614424535
22149856 69 15979220406275825793
23419403 2 13921890676453415027
23557571 272 14979664464707595881
238 59 18334009484519778736
394222 165 18043509781077820282
469060 322 17539983087797369721
5845 1 8588896120500260861
5895379 119 16460457931958346853
6992083 37 17839462189630042634
9981440 41 17970898080297786040

> <PUBCHEM_SHAPE_MULTIPOLES>
468.78
5.84
3.76
2.5
1.6
0.78
1.98
3.02
-1.98
3.47
-1.06
-2.6
0.44
-1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
995.561

> <PUBCHEM_SHAPE_VOLUME>
262.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$