5357153
  -OEChem-10271500493D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.6387   -0.5654   -0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    1.5618   -1.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631   -0.1301   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -1.3384   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    0.6626    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3102   -0.9329   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838    1.0683    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168   -0.1387    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    0.4207   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006   -0.1341   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885    0.6491   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    0.2173   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -1.1354   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    1.1721    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -1.5445    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    0.7629    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -0.5953    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030    0.5132   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987   -2.0698    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125   -1.8509   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    1.5683    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153    0.0603    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336   -1.8274    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574   -0.3273   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763    1.7926    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608    1.5704    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3363    0.1957    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -0.7919    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -1.1647   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100    1.6854   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -1.9075   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    2.2339    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -2.6018    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051    1.5019    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653   -0.9137    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5357153

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
22
50
10
55
20
52
42
17
48
61
2
13
62
19
16
53
11
54
36
41
58
4
56
15
44
28
40
6
30
34
27
26
18
49
12
33
35
46
29
51
45
5
38
14
23
21
39
3
32
59
7
37
47
43
9
31
8
24
25
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.14
11 -0.18
12 0.03
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
29 0.15
3 0.28
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 12 13 14 15 16 17 rings
6 3 4 5 6 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
0051BE6100000001

> <PUBCHEM_MMFF94_ENERGY>
37.0389

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 12751226030486086764
10354089 29 18060138756534630744
10670039 82 14835862685223183408
10803635 8 13984657070945449139
10912923 1 18130784594210407718
11089746 13 10879990251354690998
11543360 7 11458430141098002556
12107183 9 17624425172767808626
12236239 1 18272370879767293755
12507557 5 16343705452280394739
12596602 18 18202003235043404731
12670546 177 10737284653658644435
13167823 11 18342737420569024346
13288520 33 14129059218792551971
13551218 46 18335420127810608539
13685833 64 17167868590751982227
13914758 101 18334852793686841765
1420 363 17095242518673596634
1420 369 17821730524401194226
14251718 22 13045949010110157514
14251764 18 18202285827402435331
14252887 29 18113616772958195126
14341114 176 18273220793670885352
14341114 328 17917715707615095642
14386348 63 17022623078341214522
14455015 7 17458065953944625786
14848160 23 16732699467278262842
14849402 71 18128528453224829088
15880784 105 18409450292863203811
17844677 252 17530964674583745620
17870717 6 14418134015711349507
17980427 23 17775009007700881949
1813 80 17894641330782522348
18222031 100 16587744243955763550
193927 3 16805613550682915125
19489759 90 17346598578171326163
200 152 12612752410681226508
20281389 69 15052012364401965266
20300324 65 11241967075351668799
20325693 3 12612751329145974851
20374829 77 15285358444541970393
20432913 95 18113620075223705866
20645477 56 14620792699791089693
20871999 31 11891334266339321077
21065198 48 18272934916289334194
21267235 1 18335983087339966310
23175994 123 16732706073523689349
23402539 116 17821443547824546149
23402655 69 8718833089061590046
239999 70 16588026827519293928
2767999 5 13686296863685631842
2916195 48 13973959904875378251
29717793 49 12396292635190746610
314173 85 17531248348541396589
351380 3 17385722499826504378
3545911 37 13614524077518977884
42 15 18411983554874108062
5104073 3 18343579651076680954
542803 24 17418374705379216974
5758199 1 18341326804156131936
5924683 9 18059850731696357935
59755656 520 12535631587447176181
960060 61 10737287931325437114

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
14.65
1.39
1.1
1.15
0.1
-0.01
2.01
-5.65
0.26
-0.02
-0.75
-0.22
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.803

> <PUBCHEM_SHAPE_VOLUME>
190.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
