5462244
  -OEChem-06042102463D

 39 39  0     1  0  0  0  0  0999 V2000
    2.6519   -0.8202    0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    0.9062    0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    2.5620    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071   -1.4729   -1.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    0.5740   -0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -3.5190    1.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351    2.5023   -1.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    0.3169   -0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -1.7927   -0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653    0.4504    0.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2448   -1.0542    0.2838 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3376    1.2046    0.4648 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5801    0.5824   -0.1830 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5259   -1.5550   -0.3905 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8714    1.2073    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    2.0166    0.2956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3443   -2.9659    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    2.8731    1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698    1.4986   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -3.5144   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    0.6330   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -1.2263    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    1.1952    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    0.7235   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -2.6086   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    1.0608    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    2.2774    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -1.4556   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145    2.6301   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    3.0755    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -2.1451   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399    3.2006    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526    3.7583    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537    2.3038    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -0.3763   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -4.5110    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287   -2.8541   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -3.5897   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    2.1611   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5462244

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.3
12 0.28
13 0.28
14 0.56
15 0.28
16 0.34
17 0.57
19 0.66
2 -0.56
20 0.06
28 0.37
3 -0.68
30 0.4
31 0.4
35 0.4
39 0.5
4 -0.68
5 -0.68
6 -0.57
7 -0.65
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 7 8 19 anion
6 1 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
005358E400000003

> <PUBCHEM_MMFF94_ENERGY>
41.973

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.167

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17827074314543221799
1100329 8 18119518848181630002
12730499 353 18046064853297118269
12788726 201 18190451847666015546
13140716 1 18052546752623669113
13380535 76 18342736282887610868
13583140 156 17385731296331301712
14178342 30 17621867704811580705
14787075 74 18342447167322394949
16945 1 18340777017354176672
17357779 13 17982158221827350815
18186145 218 18195535783210955212
20510252 161 18124314063176428120
20602899 9 15985098618084325582
21160774 45 18410578422359161225
21524375 3 18198613350896120936
2255824 54 17835804092869056795
22907989 373 18195262228270100324
2334 1 17691972982420002601
23419403 2 17200505514130860345
23557571 272 18268721669526271830
23559900 14 18343302553542017296
23598291 2 17266092100304085261
2748010 2 18193579786263164488
3060560 45 18118675518319835285
3071541 236 18336537283311125754
3091708 16 8910364720237919616
352729 6 18343024423675034232
54173680 148 18338517563998330296
58779409 54 18340198704297397742
633830 44 17912934880760498637
68521 5 18192713573127781894
81228 2 18192452937380000875
8809292 202 18338233898303585387

> <PUBCHEM_SHAPE_MULTIPOLES>
359.66
5.83
4.35
1.09
5.09
2.17
0.06
-2.14
1.02
-4.77
-0.86
-0.48
-0.03
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
721.982

> <PUBCHEM_SHAPE_VOLUME>
207.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
