27565829
  -OEChem-04192412403D

 32 34  0     0  0  0  0  0  0999 V2000
    1.8569   -1.9001    0.2604 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855    0.9912   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    2.3738    0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -1.4089    0.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -1.3413   -0.2659 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6114    0.5124    0.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    0.5747    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -0.8055    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -0.8046   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   -0.7794    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    1.3692   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2060    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842   -1.4778    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    0.4723   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    0.7738   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056   -0.6061   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    0.4025   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -0.8743    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    1.0758   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7997    0.2461    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -2.4214    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    2.4524    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -2.3560   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -2.4731    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    1.0142   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320    1.3784   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104   -1.1558   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -1.4532    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    2.0646   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6914    0.8645    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7161    0.0562    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513   -0.6745   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  2  0  0  0  0
  5 23  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
27565829

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.24
10 0.64
11 -0.15
12 0.69
13 -0.15
14 -0.15
15 -0.15
16 0.21
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 0.4
22 0.15
23 0.46
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.55
5 -0.18
6 -0.66
7 0.09
8 0.46
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 donor
6 1 6 7 8 10 12 rings
6 5 7 8 11 15 16 rings
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11

> <PUBCHEM_CONFORMER_ID>
01A49F0500000004

> <PUBCHEM_MMFF94_ENERGY>
76.4348

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.734

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906453230499866070
11471102 20 18413669119321825794
11578080 2 13552912987187172332
11595378 159 16009016255452035893
12107183 9 17616529562852292747
12236239 1 17346878953425263105
12730499 353 18334018276286523291
12788726 201 17845937304005953825
12916748 109 17385442107355541060
13402501 40 18407760335170357021
14341114 176 18408046208336126901
14464042 87 17917999342981767449
14617045 38 18334580126828153527
15048467 5 18040438810952446700
15183329 4 18343306941822096896
15196674 1 18409729590360112174
15788980 27 14405190581365526123
1601671 61 18409728461184542508
17834072 8 18343024384898619630
200 152 17846497041265697755
20281389 69 18113615673140924181
20645477 56 18259983769569721583
20645477 70 18272091561360421382
21033648 29 18338510958032719872
21267235 1 18340774745701676790
21279426 13 18267021644102945124
221357 26 18342173349655571045
2215653 11 18342171163817534277
22224240 67 11458431262554140556
22289505 5 18342175549121555028
23402539 116 17846493751336540997
23402655 69 18342454850359621174
23559900 14 18339636841044860865
29717793 49 17346606253135349148
3004659 81 18261395508367076302
335352 9 18411419510395337382
34934 24 18272081752013468774
350125 39 18408887326178533173
3545911 37 18334858316439615407
4072396 5 18339912754619159066
4073 2 17967820495659266834
4214541 1 18410012160790873131
4340502 62 16660363666876493194
5104073 3 18335980947375420635
542803 24 16950002542966218918
59755656 215 18335704918554520503
59755656 520 17530962501726218467
633830 44 18114737247904936326
67856867 119 10807632515795525491
77779 3 18408041831426822686
9996256 80 18411699920156984647

> <PUBCHEM_SHAPE_MULTIPOLES>
388.76
14.34
1.82
0.73
8.83
0.02
0
2.22
1.36
-0.92
-0.23
-0.01
0.09
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.525

> <PUBCHEM_SHAPE_VOLUME>
213.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$