440996
  -OEChem-06042102413D

 35 35  0     1  0  0  0  0  0999 V2000
    4.5768   -0.5639   -0.0026 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -0.7902    0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806    2.2768    0.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    2.8547   -0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -2.3787    0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040   -0.4702   -0.3773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635   -0.7264    1.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -0.4912    1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    0.8854   -0.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -1.7352   -0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985   -0.3153   -0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    1.3630   -0.2335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9934   -0.0622    0.0915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0894    1.5958    0.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8095    0.4740   -0.3461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9764   -1.0956   -0.3977 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2475    0.6067    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -0.6230    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6342   -0.8046   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704    1.5853   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -0.1711    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    1.6544    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    0.4701   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -1.1360   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781    0.5585    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    1.5513   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -0.2502   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775    2.1036    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    3.0923    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -3.0393   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4743   -1.2286   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    0.1645   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765   -1.4855   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438   -0.6002    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    1.0516   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440996

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
47
23
25
61
63
45
21
54
29
56
11
6
66
50
64
49
39
53
37
28
60
65
16
9
62
2
22
27
57
40
59
34
67
17
15
32
13
52
46
58
18
42
24
12
48
5
41
14
10
4
43
44
30
19
55
51
35
20
26
8
38
3
7
33
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.51
10 -0.7
11 -0.73
12 0.28
13 0.3
14 0.28
15 0.28
16 0.56
17 0.28
18 0.57
19 0.06
2 -0.56
27 0.37
28 0.4
29 0.4
3 -0.68
30 0.4
34 0.5
35 0.5
4 -0.68
5 -0.68
6 -0.55
7 -0.57
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
6 2 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0006BAA400000001

> <PUBCHEM_MMFF94_ENERGY>
3.3235

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.141

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18336831982660880772
11680986 33 18194119857100211089
12032990 46 18410294704934813741
12236239 1 17821447946182157094
13140716 1 18196376042328628787
13533116 47 18413387627460969794
13551218 46 18272091556654146774
13690532 89 18410011052631106717
13862211 1 18410851075251863503
14115302 16 17967820499695420247
15099037 51 18408601491815136087
15196674 1 18411702045843789540
15209294 21 17632028450798818601
16945 1 18339650035421478493
18222031 100 18412258454219082132
19141452 34 17988922309881861783
200 152 18412259545662871941
20510252 161 18200877279423403680
21029758 11 18342173388531835729
21029758 27 18260834816812117813
21236236 1 18340771442787624953
21267235 1 18410301293952832966
22079108 93 14979947099299232622
22182313 1 18128828434539501293
2297311 6 18270691878963287580
23175994 123 18333450962999367261
23402539 116 18343860009493555271
23536379 177 15791724196413287327
23557571 272 18130235869663509180
23559900 14 18268709579668177896
2748010 2 18196656194529031525
3004659 81 18113617876844093598
3009799 131 18335972126156113797
3286 77 17131548448895224081
43471831 8 18263360287504778450
4463277 17 18410576193171096101
5104073 3 18341891832419881944
5374978 207 18411131455507383232
59755656 215 18338235951482998295
9709674 26 18270688563175260286

> <PUBCHEM_SHAPE_MULTIPOLES>
337.06
11.47
2.1
0.88
4.34
0.95
0.23
-5.15
-0.02
-0.17
-0.09
0.02
-0.13
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.051

> <PUBCHEM_SHAPE_VOLUME>
203.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
