1684
  -OEChem-05122407003D

 45 47  0     0  0  0  0  0  0999 V2000
   -7.7113    0.5285   -1.5399 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0416    2.1103   -0.2072 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9967    0.3298    0.6126 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.1532    0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364   -0.9719   -0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7909   -1.2652   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2525   -0.7908   -0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198    0.6153    0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -1.6599   -0.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    0.0485    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989    0.2229   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -0.0057   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -0.2372    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    0.9214    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -1.4811    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -0.4078    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    0.8361    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -1.5665    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    0.2312   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907    2.2621    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -2.7323    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1797    1.2172   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -0.4960    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3743    0.5245   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6613    1.0817    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7989    0.0887   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1044    0.7495   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    0.8681    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151   -0.8678    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -0.5863   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726    1.1633   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379    0.9163   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -0.8515   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025    1.7492    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -2.5464    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    2.2254    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.6210   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    3.0003    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -2.8783   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -2.7005    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -3.6115    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783    2.2754   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6048    2.1685    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9557    0.6531    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4501    0.8658   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  2  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  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
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1684

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.34
11 0.18
12 0.28
13 0.08
14 -0.14
15 -0.14
16 0.05
17 -0.15
18 -0.15
19 -0.04
2 -0.34
20 0.14
21 0.14
22 -0.15
23 0.46
24 0.11
25 0.18
26 0.3
27 1.2
3 -0.34
34 0.15
35 0.15
4 -0.36
42 0.15
5 -0.02
6 -0.02
7 -0.41
8 -0.57
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 7 acceptor
3 8 9 23 cation
5 5 7 19 22 24 rings
5 6 8 9 23 26 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0000069400000002

> <PUBCHEM_MMFF94_ENERGY>
46.7124

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 7997967972903221128
10050765 1 18051696546999826658
10165383 225 18187080646947956599
106641 1 8862937277583724222
10670039 82 18411980226881803801
10883706 142 16081088181943393433
11135609 187 18410012104698121675
11135609 99 11527365144348175101
11315181 36 17703514358851331635
12539745 222 16588608490745997665
12838862 33 18338504305703325752
13540713 5 17983579594146277307
13914758 101 17676204654971159924
14123256 10 18411139129838441956
14251764 18 9655574114983775794
14251764 46 15769777961418267052
14344974 52 18342170116341379581
15183329 4 18343302548065207056
15849732 13 18113902675861676086
16087824 20 18341897326074300665
18006028 8 16774079570162550280
18681886 176 17846207891583362483
20238998 120 18131634500057854680
20554085 129 18343290475856903746
21095086 128 10952057749951440812
21150785 3 17203610380248701525
21267235 1 18342176722344218907
21792961 116 18408889529712956275
22224240 67 11746938702387244081
23559900 14 18271522121906315480
23576562 1 18265043825107176093
246663 6 8935002573120479908
249057 3 18334016124945472004
2838139 119 16588023541057079431
3009799 131 18411421721860265864
335352 9 18341889706410939759
3633792 109 18410015395302297266
4093350 32 15864340325716359840
4325135 7 18407760326496111004
5283156 175 18410293593403323986
5937810 71 17988366954085150513
59755656 520 17240480351266972082
6138700 20 18411984667413120930
6201320 215 16734089177188831692
99344 41 18408886239831674542
9953998 17 11963392934557150469

> <PUBCHEM_SHAPE_MULTIPOLES>
501.28
27.9
1.84
0.87
25.38
0.41
0.09
-8.67
5.85
-1.03
-0.3
-0.1
-0.09
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1076.084

> <PUBCHEM_SHAPE_VOLUME>
281.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$