60430807
  -OEChem-05102407163D

 44 46  0     0  0  0  0  0  0999 V2000
   -0.6063    3.7326   -0.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -1.1139   -2.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    2.4663    0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    0.7026   -1.4944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    1.1691    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2911    0.3716   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    3.5704    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406    2.6434   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    1.4746   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013   -0.9848   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    0.0248    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    1.1977    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888   -0.7812   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    4.2652    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -0.4289   -1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -1.1332    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -2.0904   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708   -0.3067    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -1.9035   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -1.4278    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -2.3873    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -3.3444    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778   -2.2232    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -3.4929    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    0.5848    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    1.3307    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    0.2438   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.9375   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.1981   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    4.2954   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    1.8095    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    0.9817   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    5.1008    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    3.5781    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    4.6587    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -0.2789    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198   -1.9867   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    0.2996    2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -2.5364   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934   -1.6815    2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221   -2.5028    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -4.2051    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -3.0942    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -4.4692    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60430807

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
27
21
57
99
22
84
55
76
96
97
64
72
81
79
44
70
106
3
62
63
107
69
71
54
50
31
26
85
1
98
66
46
13
94
38
45
30
19
101
89
32
42
102
86
60
80
93
100
95
16
49
74
18
83
12
9
51
39
77
104
11
103
17
14
25
73
65
61
34
75
92
40
41
43
78
87
82
47
15
91
56
24
105
28
67
68
5
20
88
29
59
37
7
53
35
6
4
52
23
58
10
36
90
8
48
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 -0.14
11 0.03
12 -0.18
13 0.09
15 0.54
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.66
31 0.15
32 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.54
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 0.3
6 0.14
7 0.3
8 0.62
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 donor
6 10 16 17 21 22 24 rings
6 11 13 18 19 20 23 rings
6 4 9 11 12 13 15 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>
2

> <PUBCHEM_CONFORMER_ID>
039A19D700000002

> <PUBCHEM_MMFF94_ENERGY>
64.8644

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17329999508334609005
11578080 2 17558797716319427057
12107183 9 18268447767288937745
12553582 1 18412548686924454838
12633257 1 18197799729482226155
13140716 1 18196651792272059416
13533116 47 18266470987074243571
13583140 156 17769099283056446817
138480 1 18410013268828976154
14844126 61 17977648828331497426
14863182 85 17901396910781561052
15422964 175 18261674878034423317
15475509 35 17537760876831643091
17138139 8 16476262840229029879
17974551 9 18266203710958642761
17980427 23 17845380947381225865
19930381 70 18335988678548973355
20739085 24 18119811562702755424
21796203 349 18122097323281423114
23559900 14 18186801422075309693
23598288 3 18195815059401488764
23728640 28 17545311978423228962
3421961 26 18336834194379179697
445580 42 17685486559959996754
5265222 85 15743903876570479278
5309563 4 18409448072392108850
59755656 520 17620193578242469736
6287921 2 18129660927903097002
7097593 13 18270697423386388481
9709674 26 17692526720280802646

> <PUBCHEM_SHAPE_MULTIPOLES>
472.21
8.14
5.22
1.56
0.18
3.99
0.33
-8.62
-2.89
-5.41
-1.17
1.63
-0.08
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.074

> <PUBCHEM_SHAPE_VOLUME>
259.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$