60250343
  -OEChem-04272401033D

 51 53  0     0  0  0  0  0  0999 V2000
    3.2676    1.6805    1.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -1.3870    0.8626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.4499   -0.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    0.7634    0.9261 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -3.3094   -1.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572    0.2225   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -1.2765   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    0.8250   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720   -2.0033    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254    0.0248    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -2.1252    2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    1.6527   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    1.8137    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    2.7146   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    3.0364    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    3.9375   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    4.0983   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    0.7595    1.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -0.5810    2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -1.5107    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -1.8486    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771   -1.0635   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226   -2.9509    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -1.4001   -2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -2.5226   -2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720    0.6572   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -1.7372   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -1.4193   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001    0.8347   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739    1.8667    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -2.0207    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -3.0466   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905    0.4658    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664    0.1242    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -0.2922    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407   -3.1671    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   -1.6969    2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -2.1187    2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    2.6565   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    3.2461    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -0.1035    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    4.7650   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589    5.0513   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -0.3926    3.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -1.0481    2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -2.4369    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.0517    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -0.1907   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884   -3.6003    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -0.8023   -3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -2.8269   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 41  1  0  0  0  0
  5 23  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60250343

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
30
47
57
42
32
6
82
49
10
38
59
74
13
41
62
66
81
31
15
78
44
79
39
21
3
77
84
60
16
55
86
76
46
70
8
53
56
54
25
61
68
58
37
69
75
34
22
63
27
11
35
40
67
9
20
4
29
12
17
33
50
45
64
85
43
51
28
71
2
26
18
80
24
48
7
73
72
36
5
52
23
83
19
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.27
11 0.27
12 0.1
13 0.12
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.57
19 0.06
2 -0.81
20 0.14
21 -0.14
22 -0.15
23 0.16
24 -0.15
25 0.16
3 -0.87
35 0.4
39 0.15
4 -0.55
40 0.15
41 0.37
42 0.15
43 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
51 0.15
6 0.37
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 cation
1 3 cation
1 3 donor
1 4 donor
1 5 acceptor
6 12 13 14 15 16 17 rings
6 2 6 7 8 9 10 rings
6 5 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
039758E700000001

> <PUBCHEM_MMFF94_ENERGY>
70.8552

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17487892522141501002
10675989 125 15963976635044052112
12156800 1 14398217349989351790
12363563 72 18187074053540063787
12422481 6 18129638882368652010
12553582 1 18410576149999643527
12712778 12 17255673097970938170
12788726 201 17826538585707205877
13294875 104 9655304700449675820
13402501 40 17983563113934723318
13773456 22 17910717290514131862
14022347 108 18190747423246860845
14363568 33 18338239396199620304
15664445 248 18262817219145017588
17492 54 17975729334722219044
20397935 3 17894638053817868690
20600515 1 17750775701908650245
20739085 24 18341336673036040032
21133410 32 17402097363618166102
23557571 272 18050562942011332454
621550 5 17413346513967288918
6287921 2 18129111193543154023
6669772 16 17756719894408921436
7471813 234 8788123156571891849
81228 2 18123468267909460133
9709674 26 17479430371590428524

> <PUBCHEM_SHAPE_MULTIPOLES>
488.69
7.09
4.93
2.1
5.71
3.78
-0.18
-5.45
-3.45
-0.75
1.52
-1.02
-1.04
2.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1028.49

> <PUBCHEM_SHAPE_VOLUME>
271.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$