68224538
  -OEChem-05102418363D

 40 41  0     0  0  0  0  0  0999 V2000
    0.1067   -1.7636   -1.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081   -0.8119    1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    1.6110   -1.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336    2.8218    0.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -0.0147    0.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374    1.5066    0.4208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165    0.0127   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    1.4189    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -0.3806   -1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    0.5746   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658   -0.9953    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.2286    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    0.7898   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -0.8414   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -0.6336   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    1.7312    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -2.2475    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    0.0141    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -2.1003   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    2.6157    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971   -1.2392    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -2.2970   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -0.6108    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1188    1.4672    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    1.7209    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    2.1806   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598   -1.3439   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   -0.4866   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855    0.3562   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -2.0193    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -2.9830    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364   -2.6853    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    0.8105    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -2.9530   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    2.8132    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    2.3658    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.5329    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478   -1.3854    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860   -3.2749   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184   -1.5395   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  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
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68224538

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 0.03
11 0.45
12 0.12
13 0.62
14 0.03
15 0.05
16 0.62
17 0.06
18 -0.15
19 -0.15
2 -0.57
20 0.3
21 -0.15
22 -0.15
23 0.37
3 -0.57
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.57
40 0.45
5 -0.73
6 -0.48
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 7 8 9 hydrophobe
6 12 14 18 19 21 22 rings
6 6 10 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0411061A00000001

> <PUBCHEM_MMFF94_ENERGY>
70.4733

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18408603638966442003
11370993 144 18411985728528506033
11405975 8 18412266108251866977
11552529 35 17986113135272682803
11595378 159 15195296291364190155
11796584 16 17386275472760989730
12236239 1 17060328635240893125
12553582 1 18272358747175694806
12596602 18 16343695569033645322
12633257 1 18340784684208540435
13140716 1 18411982459551932971
13402501 40 18333735701824707971
13533116 47 18342736373329889459
13544653 18 18410572859906975637
13583140 156 18261379031965317303
14289901 80 18131344245940156089
14341114 176 18412272739533347657
14386348 63 18187366527959940499
14787075 74 18260552234155740354
14790565 3 17544482306954574964
15475509 84 17917161485157267601
15527383 91 18341618087967701849
1813 80 17022624199617848805
18785283 64 18336825420283772320
200 152 17988346114628711517
20028762 73 18059850714258546047
20261772 1 18201997737712339662
20281475 54 18260556631822287629
20645477 70 18339060670844193701
20739085 24 18340497724205508696
21041028 32 18201720609195170184
21065198 57 18410294713888712825
21065199 12 18410577327126767601
21267235 1 18342179904793756934
221490 88 18409167705848639660
22182313 1 18264465370164118884
23184049 59 18273213088620927614
23557571 272 17750219357535731461
23559900 14 18040714753700115014
26918003 58 18337106769967381434
316301 35 18041281053559807378
3421961 26 18411982468579847688
49207404 50 18338514256694157904
5104073 3 18411416189631283008
5895379 119 13398362316623910562
602551 16 17167863088435009826
7495541 125 18334576841610649770
9709674 26 18335699490058444283

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
10.21
2.72
1.13
3.7
0.66
0.1
-4.13
-2.69
-1.66
-0.45
1.11
-0.13
1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.483

> <PUBCHEM_SHAPE_VOLUME>
232

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$