5282763
  -OEChem-10012104123D

 54 53  0     0  0  0  0  0  0999 V2000
  -10.1115   -1.2283    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3567    0.7790   -0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738    0.2282    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601    1.1805   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622    0.7584   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    0.6579    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -0.1858    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    1.5805   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    0.3433   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    0.9811    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580   -0.5962    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    1.8989   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6258    0.0099   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513    1.3921    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7811   -0.9127    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963    0.0535   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1379   -0.3277   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009   -1.0275    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4482   -2.3622   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093   -3.2230   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -0.7410   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.0483    1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    1.3565   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982    2.1516    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    1.7336    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    0.9254   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.4614    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -0.3102   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -0.3610    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -1.1582   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    2.5337    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    1.8056   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    1.2915    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038    0.5812   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968    0.0239   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    0.7610    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304   -0.8601    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273   -1.5292   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0557    2.0775   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061    2.8765    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6769    0.2312   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7360    0.9691    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070    1.3587    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2046    2.1180   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7403   -1.1179    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6874   -1.8596   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.0174   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834   -0.9627    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1602   -2.8708    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9532   -2.2327   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999   -2.7523   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960   -3.3956    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4872   -4.1970   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0053   -0.8792    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 54  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282763

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
61
21
50
47
69
3
2
38
17
25
31
78
70
23
44
65
58
32
13
39
71
16
57
15
80
74
33
37
64
72
49
81
46
52
45
29
68
18
41
20
66
56
10
48
12
77
54
5
63
35
67
36
53
51
75
19
79
43
55
76
26
30
14
28
83
60
27
22
34
24
4
73
42
59
7
82
40
8
9
62
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
14 0.14
15 0.06
16 -0.29
17 0.66
18 -0.29
19 0.14
2 -0.57
47 0.15
48 0.15
54 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00509BCB00000001

> <PUBCHEM_MMFF94_ENERGY>
1.3685

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18410855430686383150
11638347 137 18413109467597248210
12838862 33 14836402511130945077
13617811 41 15719393911350769278
14202775 3 18261397793369403739
14216079 64 18408323272834825918
14251764 46 17489309710967452512
14428016 248 11963386328702251143
15510794 2 18334017211857281339
155225 1 8934994872845758158
20165401 70 18271523114392635014
20771845 140 16558747881086713870
20812841 46 17203604917899868256
21095086 128 18411136952817517617
21095123 145 13767933430008092145
21315763 28 18411700997566307865
21360442 67 12829484836347204336
21362267 20 18270118045843813535
21362267 313 17489034759882229329
22224240 67 12247683776761520140
232437 2 18410575111282280203
23521765 1 18341895229723441329
2835820 82 18338798889200818522
28498 318 18335137596260971268
33532 11 18411417311298124450
33684 2 18343021116782194905
437795 160 13686005532434301557
5283156 175 18343865524200109392
57828716 16 17418098663831711410
59520757 100 15936703657001494522
59521120 56 15984810589093361134
59682541 35 12175621793662056829
67123 10 18335138730174775757
8209 1 18187644738867163601

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
39.77
2.23
0.67
48.26
1.68
0
17.79
-0.8
-7.65
-0.2
-0.12
0.01
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.502

> <PUBCHEM_SHAPE_VOLUME>
253.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$