13752584
  -OEChem-05112401293D

 30 31  0     0  0  0  0  0  0999 V2000
    2.0006   -2.4811    1.2016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479   -3.0844   -0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -1.7841    1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -0.2265   -0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.4429   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    0.7221    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479   -0.8634   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -0.0985   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    1.3915   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    1.9497    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    2.6192    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    2.8983    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -1.0700    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    1.0292   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -1.9258   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -0.9152    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    1.1840   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    0.2119   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   -1.2477   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228   -0.7160   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425   -1.1888    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653    1.1875   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    2.1869    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    3.3572    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    3.8519    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449    1.7919   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724   -1.6636    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    2.0583   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950    0.3320   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -3.7734   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13752584

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
61
40
57
7
35
72
66
50
37
65
58
74
41
25
13
56
69
52
67
73
44
22
24
48
46
47
21
59
14
33
60
55
26
64
16
34
51
27
36
31
3
18
32
4
53
45
5
30
12
54
20
39
19
29
17
10
49
2
62
70
9
43
68
6
42
63
23
28
11
8
71
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 0.66
16 -0.15
17 -0.15
18 -0.15
2 -0.65
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.5
4 -0.6
5 -0.14
6 0.1
7 0.2
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 15 anion
6 5 6 9 10 11 12 rings
6 8 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00D1D90800000001

> <PUBCHEM_MMFF94_ENERGY>
59.2876

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261668203828935642
10616163 171 18411982433930329078
114674 6 17108460018724916931
12173636 292 18125434216116945813
12500047 106 18267858389647583576
12553582 1 18268705198495860263
12788726 201 18342728590759627615
13032168 30 18334013934269350050
13538477 17 18339077095089426468
14081887 123 18270101492257684770
14178342 30 18264192639756173066
14787075 74 17906733953429265724
15099037 8 18334568010751967330
15279307 12 18263646160559213466
15375462 189 18265622154890272747
15442244 35 18120651323709159090
15669948 3 18272362027765928220
16752209 62 18201143391312581079
17492 89 18410013221827818942
19050596 39 18408882906709679856
19591789 44 16319224052298515300
200 152 18261953054349500830
20645476 183 18265050228555533469
23493267 7 18129669595057097980
23557571 272 17989207023495826884
23559900 14 18129937868032249962
23598288 3 18342737412174054751
23598291 2 18190454957353959286
23728640 28 18197770016909112675
2748010 2 17985527065346601329
3312278 4 18409728460720253900
352729 6 18125720089434851903
474 4 18040725744901590828
5104073 3 18409727349099340992
7097593 13 18119240658791135858
74978 22 18264774251089092628
7832392 63 18264491676848836324
9709674 26 18201158728725178302

> <PUBCHEM_SHAPE_MULTIPOLES>
355.58
7.41
3.27
1.02
5.25
0.92
-0.05
0.62
0.77
-3.21
-0.58
-0.03
0.18
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
751.107

> <PUBCHEM_SHAPE_VOLUME>
198.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$