132317292
  -OEChem-06192423293D

 26 27  0     0  0  0  0  0  0999 V2000
    2.9788   -1.0536    0.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -0.4343    0.5217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    1.3885   -0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559    1.0530    0.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    0.7560    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.6602   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -0.3697    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    1.2976    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -1.3733    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    0.8037   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176   -1.2308   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -0.1011   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944   -0.1151    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830   -0.1161   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -1.1647   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224   -1.1072    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.3834    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    0.8749    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -2.1905    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    1.6419   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409   -1.9335   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140    1.7726   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -0.0087   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    0.7431   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090   -1.1580   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -2.0431   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317292

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
30
21
25
26
13
6
3
32
19
10
29
23
27
12
4
28
16
2
18
5
31
17
8
22
24
14
15
7
9
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.11
11 -0.15
12 -0.15
13 0.62
14 -0.14
15 -0.3
16 0.15
19 0.15
2 0.33
20 0.15
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 -0.73
5 0.05
6 0.14
7 -0.3
8 0.48
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 15 hydrophobe
1 4 donor
3 2 3 6 cation
5 2 3 5 6 7 rings
6 2 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E3006C00000001

> <PUBCHEM_MMFF94_ENERGY>
22.4721

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.561

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17967532401921421541
10498660 4 16515673446945690405
10751810 167 17676201381688901273
11127187 94 18334579044417202159
11137873 295 18202567276139863287
11543360 7 17458068191844009670
12186901 62 17967247594535164927
12251169 10 11887951051680403040
12363563 72 18060426794031329084
12670546 177 17603305968312088166
12707595 3 18273492386249594808
13296908 3 18341325681982659873
1420 369 16988570065616631110
14252887 29 17632288000094064024
15342168 16 12829493627332179711
15775835 57 13767926840610004466
17870717 6 18335430036252343774
1813 80 16701754803858745668
18186145 218 18334573555385941409
193927 3 17703802409412474846
19784866 240 17060618910552819941
200 152 17775284954273285038
20325693 3 17894633643339707591
20361792 2 17418092126569940520
20374829 77 18410570682469436498
20432913 95 16845574205920814302
20645476 183 16370723768236247763
20645477 70 18130497634576284364
20671657 53 18201444679274173280
20871999 31 17822013120395907309
21065199 12 11311782760832573820
21499 59 13840262597914922232
21501925 9 12750947893031397905
22646028 28 17131835369542182870
22854114 59 8430316852724053109
22926399 37 14056998334545977063
22959321 60 9079117769263998519
23402539 116 16587738742466576020
23402655 69 17240482468764300980
23403322 49 18271530805939908014
23500284 214 11891340854592475276
23559900 14 18261384568832075056
27216 239 8285902554572634292
2748010 2 17172919910510663161
3082319 5 17530965769968866250
42 15 14764351539351922886
4259306 186 18130795516834747654
474 4 13767935636734792486
58807428 26 13110701470531431237
90316 7 14620526635436664699

> <PUBCHEM_SHAPE_MULTIPOLES>
287.88
8.99
1.42
1.26
5.78
0.02
-0.06
-4.4
-3.52
0.21
0.08
-0.08
-0.07
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.374

> <PUBCHEM_SHAPE_VOLUME>
161.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
