11321983
  -OEChem-05282502413D

 40 40  0     1  0  0  0  0  0999 V2000
   -0.8341   -2.0168    0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.3528    0.6491 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3961    0.5135    0.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8986    1.4060   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    0.3320   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979    1.2455    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   -1.0398    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    1.8958    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -0.1778   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    0.4297   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -1.2280    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3419   -0.3620   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -0.5634   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452   -0.3306    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -1.4736    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    1.0167    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    0.4582    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -0.2403    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    1.3243   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    2.4234    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    1.0918   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.6356   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9329    1.8950   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    1.5882    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    2.1347    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    1.9280    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    2.6942    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    1.4586   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    0.2215   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812   -2.2457   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6187   -1.4178   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    0.1457   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936    0.0572    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -1.5972   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -2.4408    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915   -1.5286    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -1.3321    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092    1.0160    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775    1.8324   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721    1.2504    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 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 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11321983

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 -0.14
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
2 0.06
30 0.15
34 0.15
6 0.14
7 0.49
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 8 hydrophobe
3 14 15 16 hydrophobe
4 3 5 10 13 hydrophobe
6 2 4 6 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00ACC27F00000001

> <PUBCHEM_MMFF94_ENERGY>
21.4961

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.397

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335700529266839947
10465860 250 18271804601409533344
10922049 32 9151177553936097196
11401426 45 18343301474750722207
12236239 1 17821728329656951873
12592029 89 15936403429474615802
12670546 56 18187641384265343496
12815109 37 18272652367655195558
13533116 47 18410572851887259778
13675066 3 17894917329950243008
13690532 89 18259705588178682311
13862211 1 18410292541073422571
14115302 16 18187936113395020278
14123238 8 17561365093081035085
15207287 21 18059863873868690967
15375358 24 17918278640488829102
17834072 14 18202005425671721972
17834072 8 17676488324122322974
20279233 1 17988934374328529262
204376 136 15697994154734848972
22079108 93 13758063113122999590
22485316 2 18409729582091820562
22854114 59 15123506995743825642
23402539 116 18341045246889311893
23557571 272 17702960149045912364
23559900 14 18200883868535926710
296302 2 18202004347777381428
3004659 81 18333733486296361482
3286 77 18343581871691005421
351380 180 18343299279742865597
5104073 3 18412830187338413640
5374978 207 18272650143389631096
559249 180 18042680611607798818
573450 72 18335699412342838248
57426455 114 18413107290080503699
58051976 100 18040723605400982214
69090 78 18411699889385104566
81228 2 17628668295745927232
9709674 26 18341622498915264094
9882013 296 16773801398358275924
9971528 1 17458346334443109124

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.23
1.7
1
2.39
0.04
0.22
2.04
-0.61
0.09
-0.35
0.66
-0.1
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.004

> <PUBCHEM_SHAPE_VOLUME>
193

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$