2824763
  -OEChem-05211310463D

 32 33  0     0  0  0  0  0  0999 V2000
    1.9913    0.4996   -0.9245 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989    1.9268   -0.3165 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.1012    0.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -0.2175    0.3465 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089    0.0481    0.8879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -0.3053    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948   -1.5454    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062    0.8677    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723   -1.6123   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -2.8178    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971    0.9372    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    0.8007   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167   -0.4393   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668    0.6253    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    0.1341   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373   -0.0383   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348   -0.3199   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205   -0.4178    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816   -0.2270    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -1.1015    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968    1.8658    0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9819   -2.5698   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -2.8756    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -3.6968    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -2.8923   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2891   -0.4909   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    1.4356    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -0.3087    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101    0.0391   -2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219   -0.4628   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2246   -0.6365    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -0.2926    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2824763

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
51
43
50
22
61
32
26
30
58
60
23
95
113
41
25
66
38
20
93
70
31
69
98
29
96
89
24
92
2
90
68
111
97
4
27
46
102
87
45
14
100
59
35
114
7
44
91
42
5
65
47
12
9
6
79
101
86
28
56
39
72
18
40
55
16
21
11
78
33
57
3
80
19
8
106
37
74
108
63
81
82
94
54
53
83
48
10
104
52
71
13
49
110
84
112
17
64
76
109
36
34
115
73
105
107
75
77
67
62
99
103
88
85

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.33
10 0.14
11 0.57
12 0.19
13 -0.15
14 0.29
15 0.41
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.19
20 0.37
21 0.15
22 0.15
26 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.55
5 -0.62
6 0.12
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002B1A3B00000001

> <PUBCHEM_MMFF94_ENERGY>
50.3462

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17632001028192249914
10803635 8 18260544520040880207
11045977 3 18060414746706138344
11128504 68 17095524019726118052
11315181 36 17775569749238740280
11796584 16 18411702088973024890
11809386 21 18261669385040693139
12236239 1 17894349973539736992
12516196 113 17418092135186041040
12616971 3 17022896848747917858
13167823 11 18113901602072450250
13288520 33 18412545435997786111
13533116 47 14117524212483409174
1420 363 17561368383194717412
14251731 8 18411418405944994853
14251752 14 18040428863201709413
14386348 63 17846502538792233662
14848160 23 17775849016818525374
15183329 4 17676485042788245526
15788980 27 18261115192229338010
15880784 105 16128654180158213734
17844677 252 18412266167975493520
17870717 6 18342466941014332463
19489759 90 18272933808425239533
200 152 17530966882518552012
20374829 77 18412544327210583920
20511986 3 17968082141066798722
21267235 1 18336831987420266523
220451 1 18040719151825688882
2215653 11 17989484104325140605
23198884 109 16515685559069930083
23402539 116 18408319982061949252
23536379 177 17530964674588811836
23557571 272 17987806207122637388
23559900 14 18343015635908391248
239999 70 18060702806321374574
26918003 58 18060419118792980328
29717793 49 17967820414861593614
300161 21 17749388187438565900
3004659 81 18333735736737749612
314173 85 17917437531368668112
351380 3 17894909642138319682
4015057 19 17203029894387208633
4214541 1 18410011048373276965
44062 13 18338800134129027887
5104073 3 18341337806902359361
5283173 99 18341892961369156313
542803 24 17312823775372426428
559249 180 18334855004666707691
59755656 215 18341899541876109126
67856867 119 18189900992878758116
7226269 152 18272654515524440065

> <PUBCHEM_SHAPE_MULTIPOLES>
371.76
15.68
1.82
1.02
11.1
0.6
0.08
1.8
1.52
-3.12
-0.1
1.54
-0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.235

> <PUBCHEM_SHAPE_VOLUME>
213.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$