65999
  -OEChem-07012623213D

 69 74  0     0  0  0  0  0  0999 V2000
    4.9082   -1.3762    3.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -1.0954    1.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    2.5464   -0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    3.8619    0.9765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -1.7469    0.5950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -0.4894   -0.7073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    2.0079   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    3.6515   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    2.8468    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    2.0338   -1.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    4.4797   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336    0.6347    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    0.8930   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    2.5724    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    1.4583    1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -0.5049    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    1.0430   -1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    5.9896   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856    3.4230    2.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -2.5861    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4215   -1.7777   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -0.3046   -1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967    1.4901   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    6.3948   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5720   -2.1207    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   -0.7844   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -1.2225   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    0.5720   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830   -3.9415    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5372   -2.3381   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -1.7365   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975   -4.4828   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112   -3.6970   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -2.0681    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609   -2.3302   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476   -2.9894    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583   -3.2514   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -3.5809    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -1.4743    1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322    2.8555   -2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111    1.5573   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    4.2676    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    4.2776   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    0.2641   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1855    1.2356    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    6.2824    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    6.5426   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    4.2582    3.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.8288    3.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902    3.8406    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -0.6664   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    2.5356   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    6.0964   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    5.9468   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    7.4821   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6575   -1.5275    2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -3.1809    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -1.9198    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -2.2766   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.9297   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -4.5597    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1756   -1.7360   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2343   -5.5351   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6705   -4.1462   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858   -2.0863   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538   -3.2798    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -3.7127   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4761   -4.3008    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -0.9765    3.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  1 69  1  0  0  0  0
  2 39  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 18  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 45  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  2  0  0  0  0
 21 30  2  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  0  0  0  0
 23 28  2  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 32  1  0  0  0  0
 29 61  1  0  0  0  0
 30 33  1  0  0  0  0
 30 62  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  2  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 36  2  0  0  0  0
 34 39  1  0  0  0  0
 35 37  1  0  0  0  0
 35 65  1  0  0  0  0
 36 38  1  0  0  0  0
 36 66  1  0  0  0  0
 37 38  2  0  0  0  0
 37 67  1  0  0  0  0
 38 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65999

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.65
10 0.4
11 0.18
12 0.05
13 -0.15
14 -0.14
15 -0.15
16 0.13
17 -0.14
19 0.14
2 -0.57
20 -0.15
21 0.23
22 -0.15
23 -0.15
25 0.26
27 -0.15
28 -0.15
29 -0.15
3 0.05
30 -0.15
32 -0.15
33 -0.15
34 0.09
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.63
4 -0.57
44 0.15
45 0.15
5 0.05
51 0.15
52 0.15
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.5
7 -0.15
8 0.01
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 24 hydrophobe
3 1 2 39 anion
3 3 4 8 cation
3 5 6 16 cation
5 3 4 7 8 9 rings
5 5 6 16 20 21 rings
6 17 22 23 26 27 28 rings
6 20 21 29 30 32 33 rings
6 31 34 35 36 37 38 rings
6 7 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000101CF00000001

> <PUBCHEM_MMFF94_ENERGY>
105.7157

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.17

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17186733714492374876
10319688 45 18266464209003881660
10622 236 18409172129596590959
11136131 41 17907291409807934844
11204353 107 17618513515631936862
11607047 403 17913478323478688776
11828042 279 17241059794844019326
11963148 33 17551225607783806447
12166972 35 18113901597799011375
12977781 61 18119217719123524965
131258 38 17978501263043600382
131258 43 18341060696150094844
13782708 43 17774723048556989406
14068700 675 18188202113963467286
14705955 166 16842764811914941561
14844126 61 17901397696934935624
14856354 85 18054232029920267700
15538507 19 18193551165725522762
17324776 126 18410847772154170031
19304671 126 12685084865658148598
19319366 153 17622732337579132637
20775438 99 17759510467378181851
20775530 9 18114475499675846272
21703447 108 18126849532748600209
22956985 138 18340766052509054256
3044373 233 17683835432797533299
32027 91 18337385054622330575
3383291 50 17979641139275228849
3504750 166 17975697191340059998
3882209 13 18342168973500283839
4017518 198 17038661371288318156
44880168 125 17905055750898832650
484985 159 18118963590197598789
50080093 196 17679862600601878034
5223283 242 18261669368593826749
57527295 17 17981345670493022377
6058803 2 18196401240839412061
6201320 77 17244737729695111019
6691757 9 17914062997482435161

> <PUBCHEM_SHAPE_MULTIPOLES>
770.94
16.22
8.38
2.1
0.13
10.42
-1.26
-31.68
0.92
2.09
0.85
-1.1
0.48
-3.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1727.904

> <PUBCHEM_SHAPE_VOLUME>
412.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
