19786231
  -OEChem-09042101513D

 45 45  0     1  0  0  0  0  0999 V2000
   -2.3326   -1.2809   -1.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143    3.5202   -0.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    2.1576    1.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513   -0.5859   -0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521    0.1192    0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -3.0224    0.5783 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289    3.4440    0.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    1.8691   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    1.3559   -0.5312 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3074    2.1541    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    2.7177   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -2.2814    0.5530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7681   -3.2002    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -1.1185   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    2.9444    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    2.3593    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -2.5027    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -1.8486   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   -2.5127    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -1.2046   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -1.8688    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   -1.2147   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    1.1327   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    2.7872   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    1.2075   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    2.8693    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130    1.2301    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    2.0265   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343    3.6645   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -1.9147    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308    0.1622    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -3.6051   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -4.0753    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    2.0038    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    3.6596    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -3.8245    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -2.4347    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580   -1.8385   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -3.0168    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726    4.3329   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    3.6376    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -0.6969   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -1.8829    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356    4.1608    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852   -0.6884    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  1  0  0  0  0
  2 44  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 45  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19786231

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
12 0.33
13 0.14
14 0.57
15 0.27
16 0.66
17 -0.14
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 0.08
3 -0.57
31 0.37
36 0.36
37 0.36
38 0.15
39 0.15
4 -0.53
40 0.36
41 0.36
42 0.15
43 0.15
44 0.5
45 0.45
5 -0.73
6 -0.99
7 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
3 2 3 16 anion
6 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
012DE9F700000001

> <PUBCHEM_MMFF94_ENERGY>
30.1397

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.88

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17907017279256922879
1100329 8 18338237047163511764
11578080 2 17098301403114583678
12553582 1 18051123697236822716
12633257 1 18192980527162605632
13122387 1 17907015075902185824
13140716 1 18411141333368122656
14178342 30 18338797935069115416
15420108 30 17913509092825253171
19930381 70 17617091413284042865
20600515 1 17984706610918819444
20905425 154 18196660811434225870
23558518 356 18335709402394882340
3797600 57 16957657261404301823
44154327 71 17977667502616619822
49207404 50 17613178273239238523
5939293 188 18196086638789477012
6438718 38 18129934573043826231

> <PUBCHEM_SHAPE_MULTIPOLES>
414.33
5.88
5.56
1.18
1.25
2.31
-0.03
2.53
0.81
0.13
0.83
-0.13
-0.23
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.044

> <PUBCHEM_SHAPE_VOLUME>
241.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$