60432607
  -OEChem-04182407353D

 41 43  0     0  0  0  0  0  0999 V2000
    0.4017   -1.7232    2.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -1.2650    2.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837    2.0357    0.4228 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1299    1.4916    2.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    1.0342   -2.2014 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3574    1.1422   -2.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -2.6406    0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572   -2.0319   -1.9447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -0.4615    0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938    1.3926    1.0301 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5244    1.3012   -2.0592 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2836   -3.4526    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -2.8276    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -1.0507    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -1.8281    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -1.1854   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -2.6951   -1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -1.4371    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.1989    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -0.4504   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.5259    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    0.9416    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    0.4009   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    1.8026   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428    1.4596    1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830    3.1815   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    2.8387    1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205    3.6997    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -3.5923    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -4.4407    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -2.7837   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -3.4647    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -3.3721   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -0.1119    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189   -0.5369   -2.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758   -0.7827   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    0.9510   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914    0.8679    2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6508    3.8654   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    3.2436    2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    4.7735    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 36  1  0  0  0  0
 10 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 38  1  0  0  0  0
 26 28  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  2  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  CHG  4   3  -1   5  -1  10   1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
60432607

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 0.91
11 0.91
12 0.3
13 0.06
14 0.09
15 0.54
16 0.18
17 0.45
18 0.57
19 -0.15
2 -0.57
20 -0.15
21 0.13
22 0.12
23 -0.15
24 0.13
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.52
33 0.06
34 0.15
35 0.15
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.52
40 0.15
41 0.15
5 -0.52
6 -0.52
7 -0.42
8 -0.63
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 9 donor
6 14 16 19 20 21 23 rings
6 22 24 25 26 27 28 rings
6 7 8 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
039A20DF00000001

> <PUBCHEM_MMFF94_ENERGY>
85.5763

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.092

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17687503098465163045
11578080 2 18126034696306392292
11595378 159 18042121110919142450
12156800 1 16116635384232257401
12173636 292 18339364037681032137
12633257 1 17974006141717769874
12655364 131 17178215987418096802
128993 33 18051423863784254261
13965767 371 17825678746171038713
14081887 123 18409732906011392275
14114207 22 16035171811647322876
14932701 244 13324579692158281570
151778 21 17615996316877340049
17980427 23 17624425564090386591
18981168 100 18198342853618584915
20600515 1 18043537324787829543
23419403 2 17184158070039580063
238 59 17983844589296406631
25019877 29 16196793256420597966
35225 105 18045469097586294480
445580 44 17605258765519649584
469060 322 17531539779389371553
495365 180 17466503404766890677
5252454 2 18046085764579882572
57527585 21 18060128881798851077
6287921 2 18127439879791233893
9925002 15 16978999108496252703

> <PUBCHEM_SHAPE_MULTIPOLES>
516.11
7.02
4.34
2.31
5.9
0.42
0.82
-5.74
-2.34
-2.94
-0.84
-0.09
-0.43
1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1123.86

> <PUBCHEM_SHAPE_VOLUME>
277.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$