60192441
  -OEChem-04262403073D

 68 73  0     1  0  0  0  0  0999 V2000
    5.0623   -1.8864   -2.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -1.3561    1.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    5.5479    0.9425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2020   -0.7527    0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -2.3519   -0.6994 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4901   -1.1843    0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    1.3529   -0.3345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -0.7209   -0.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2184    0.2207   -0.5953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -1.1386   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312   -2.2696   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -0.9566   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -1.5361    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.1645   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -3.3797    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5034   -1.1006   -0.9222 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8309   -2.8194    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    0.1020   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989   -2.6411    1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -3.9344    2.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    1.4861   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    2.2169    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578   -1.0229   -2.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -1.1049    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    2.1561    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    1.7356   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    3.5806    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    3.5195    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    4.2195    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0931   -0.5407   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308   -1.1985    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478    0.3300   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    6.2096    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374   -2.2392    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972    1.2927   -2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -3.2411   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -2.1212   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -1.7254   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805    0.0296   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787   -0.9241    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -2.5946    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -3.9227    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084   -1.1279   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -2.0414    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -3.6466    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466   -1.7303    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.6440    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105   -4.8063    2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -3.8902    3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -0.0131   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -1.3009   -3.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    1.6349    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    2.1290    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    0.8825   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476    2.5012   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    4.0767    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -0.2990   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    4.0306    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496   -1.8210   -3.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    5.8018    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372    6.2091   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    7.2561    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -1.8002    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6732   -2.7787    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004   -2.9821    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137    1.9753   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4574    1.8990   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272    0.7681   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 59  1  0  0  0  0
  2 24  2  0  0  0  0
  3 29  1  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  8 30  1  0  0  0  0
  8 57  1  0  0  0  0
  9 32  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 28  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192441

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.68
10 0.16
11 0.27
12 0.22
13 0.22
14 -0.16
15 -0.19
16 0.45
17 0.37
18 -0.33
19 -0.2
2 -0.57
20 -0.2
22 -0.15
23 0.28
24 0.69
25 -0.15
26 0.26
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 0.06
31 -0.04
32 0.11
33 0.28
34 0.18
35 0.18
4 -0.02
42 0.1
46 0.1
47 0.1
48 0.1
49 0.1
5 -0.81
52 0.15
56 0.15
57 0.37
58 0.15
59 0.4
6 -0.51
7 0.05
8 -0.49
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 cation
1 7 cation
1 8 donor
1 9 acceptor
4 6 10 12 13 rings
5 4 9 30 31 32 rings
5 7 14 18 21 22 rings
6 21 22 25 27 28 29 rings
6 5 10 11 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CONFORMER_ID>
039676B900000001

> <PUBCHEM_MMFF94_ENERGY>
98.6184

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.151

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18341884187530925568
10074138 170 17327429464687765658
10411042 1 18270692961057864342
10439779 11 18272082807921855177
10675989 125 18127700541404921177
11136131 41 18266447900749678753
11456790 92 18188778224371807089
11720765 8 18410562973130325857
12788726 201 18192442874519630410
13140716 1 17906449184233679528
13402501 40 18262234530043896277
13540713 5 17755599148647307214
13583140 156 18265063611821619707
13782708 43 17967251984272134851
14068700 675 17606109594594621850
14400156 260 18195543509857432760
15081414 286 18272380809710966492
15183329 4 18339930320919276855
15420108 30 17557965515340491862
15439362 3 17765437934811480840
16992752 21 18192999223726002830
17980427 26 18051674831613510716
18393751 57 17326892280585790529
19246450 95 17835209588335303696
19301679 30 18050842217934340858
21304303 94 8213856050815809994
2132832 1 18060426776893808097
21344244 78 18337939100860932954
22223350 30 17265254268470882818
23559900 14 18341618156966948339
3178227 256 18267027335093348472
376196 1 17624415677122721596
3882209 13 18267571425613193337
4058900 60 17760922240170362092
6086070 43 18410293614509479863
6697151 62 18340471314735909749
70251023 43 18128836165776513798

> <PUBCHEM_SHAPE_MULTIPOLES>
671.9
14.25
6.51
1.81
28.79
11.15
0.4
-10.08
0.6
-9.69
-4.18
-1.4
-1.36
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1461.641

> <PUBCHEM_SHAPE_VOLUME>
370.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$