67929958
  -OEChem-04192415253D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.7479   -1.4454    0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   -1.9404    0.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    0.3102   -0.2571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -0.7759    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -1.0037   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.4831    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    0.6985   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -0.1618   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -1.2444    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    0.3546   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988   -2.4889    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    2.1130   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090   -0.5824    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382    1.0167   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360    0.5482   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    3.1327    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944    2.9521    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -2.4107    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    0.1731   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -2.1239    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    0.7286   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -2.2266    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -3.4879    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981   -2.5352   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720    2.3477   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1638   -0.9473    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404    1.8913   -1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902    1.0624   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052    4.1502   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    3.2819    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    1.9259    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    3.5727    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67929958

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
38
36
32
46
30
17
27
31
45
5
33
44
20
12
47
11
34
6
35
16
29
42
14
21
43
4
23
22
13
41
9
19
37
15
10
8
25
39
7
28
24
2
3
40
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.6
10 -0.15
11 0.14
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.29
17 0.14
18 0.4
19 0.15
2 -0.62
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
4 0.1
5 0.72
6 0.17
7 0.34
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 17 hydrophobe
1 3 acceptor
4 1 2 3 5 cation
6 2 3 5 6 7 8 rings
6 4 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_CONFORMER_ID>
040C876600000001

> <PUBCHEM_MMFF94_ENERGY>
55.3303

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18115315604011413635
104564 63 17983862177097987940
10608611 8 18333730238905219589
11471102 20 18408884022910761343
11615757 297 18272942639110069851
116883 192 17838623258221577878
12403259 226 18334290946838311103
12507557 5 18411417293648698683
12507560 14 18270961245815657278
12916754 54 18410575111203581151
13134695 92 18201145577630308564
13533116 47 18339363063203211483
14178000 15 18341333288833763216
14866123 147 16608287188175752562
15442244 35 18338238154563298212
17802600 8 18333728005516983415
17804303 29 18187089403811546127
18186145 218 18201167657882863541
18785283 64 18188771794267966924
20339313 130 18342461396216892830
20671657 1 18342737472208605353
20681677 76 18335416915654709815
21041028 32 18269557147965672900
21478907 32 17761212111982521330
21524375 3 17767125680653016524
21639500 275 18342449400283421469
221490 88 18261683648194163554
22854114 111 18339363083881527917
22943178 12 18113617923930504075
23175994 123 18340488842154696095
23419403 2 17484766413252849352
23559900 14 18040434412816342527
3286 77 18334577932173764071
3524813 1 18187076218256646909
49207404 50 18044946902820131745
5104073 3 18261398866783206003
6049 1 18113614586598412717
6438718 38 17415276118477967545
7364860 26 18411699919771447078
7471813 234 17988064622129525709
7808743 9 17255123870416876388
81228 2 17835528115872569098
84936 182 18127974315567884880
9709674 26 18260834842761497003
9971528 1 18272645706498854306
9981440 41 17763170737133039872

> <PUBCHEM_SHAPE_MULTIPOLES>
334.91
7.81
3.14
0.92
6.19
1.94
-0.13
-2.02
0.01
-3.82
-0.79
0.23
0.44
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.483

> <PUBCHEM_SHAPE_VOLUME>
184.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$