21494912
  -OEChem-04242412313D

 34 34  0     1  0  0  0  0  0999 V2000
    2.2536   -0.7749   -0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692    0.4640   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072    0.5759   -1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -0.1593    0.6946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7651   -0.3222    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074   -0.1662   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017    0.3395   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    0.9819    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -0.6256   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676   -1.5806    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    0.7845   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    0.7864    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -1.7324    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    0.6330   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639    0.4706    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    0.3254   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -1.1429    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742   -0.8540    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -0.7614   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    0.9827   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    0.9219    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011    1.5815    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289    1.6444   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -2.4534    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    1.7722   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    0.5005    2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042    0.7532    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242    1.8268    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6401   -2.7149    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    1.5147   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781   -0.1090   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5383    1.3095    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -0.1680    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8926    0.7794   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21494912

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
13 -0.15
14 -0.15
16 0.66
2 -0.65
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
34 0.5
4 0.2
5 -0.14
7 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 12 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 16 anion
6 5 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0147FC8000000001

> <PUBCHEM_MMFF94_ENERGY>
36.6925

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18336263539344099942
10968037 39 9871746901993796736
11089746 13 17632573877765752264
11132069 177 18334864921877920150
11287383 113 13901901233317383162
11401426 45 18409166614684269087
11543360 7 16056879134722548246
12119455 92 18130787867402911310
12236239 1 17775568607135986013
124424 183 16732986435845257605
12507557 5 18333736844296200721
12596602 18 16515689983203327952
12714333 28 17131832071181392112
13403585 85 16732978734942866980
13533116 47 18271240522629111306
13583140 156 17095525114557858305
13675066 3 17385729101523495498
13740256 8 10663807602999577293
1420 363 10303814294011259236
14251718 22 14549017697927693604
14350574 20 10159696902453805986
15048467 5 16343708711865250945
17834072 33 15913326901390959612
17834076 25 18273214205286005196
19026448 5 16916791716987436191
19489759 90 16732980929491553205
200 152 16917349242507711526
20281389 69 18261108595829919548
20300324 65 16917072144092106817
204376 136 18408609170958341166
20645477 56 18260829315348986086
20871999 31 15339119009826637443
2297311 6 9223238472568641810
23035841 295 12967132717679481588
23402539 116 18410568517932481270
23402655 69 17274826805078948929
23559900 14 18267608878619428310
26918003 58 16153428354922941072
2767999 5 18201717367011449536
351380 3 8142088645968916200
3545911 37 18408042914481222390
366044 4 18409449189099105106
4463277 17 9727636107042159334
5104073 3 17896324610545138889
69474 34 18260264192142775756

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
12.85
1.25
1.09
17.01
0.45
-0.16
-4.81
-1.08
-0.04
-0.16
-1.24
-0.25
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.695

> <PUBCHEM_SHAPE_VOLUME>
182.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$