5281847
    alatis_inchified_mol

 66 69  0     0  0  0  0  0  0999 V2000
    6.4333   -0.0260   -1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    3.8275   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -5.0204   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512   -3.3469   -2.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422    4.0934   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6651    3.8961   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154    3.2365   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610    2.8417   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115    2.1821    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    0.8853    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.3693    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -3.9711   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -4.4385   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -0.7531    1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1736    0.4774   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    3.5851   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422    1.9990    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -2.8875   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862    0.1372    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -1.3163    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -0.7777    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    2.2361   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   -1.3253    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516   -0.3429    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    1.7669   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -2.3571    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    1.4159    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -0.8008    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -2.3673    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583   -3.8938   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    4.5572    0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -1.2669    2.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944   -1.6040    0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299    2.5668   -1.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -2.8460   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    1.8718    1.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    0.2167    2.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -2.8206   -0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -1.1063   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2937    0.2069   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5987    0.4013   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    4.5067   -2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    4.2581   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    2.8868   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -5.3975    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -5.8611   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -4.6556   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454   -2.9536   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -2.5089   -3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642   -4.1130   -3.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5125    4.9151   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    4.5668   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8879    3.3904   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    2.7396   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8276    1.5222    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832    0.4733    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    0.7184   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942   -4.3885   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585   -5.2493   -2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -1.5580    2.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -0.1668    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598   -1.6459    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704    2.3276   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -2.7788    0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909    2.7866    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    0.4450    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6  5  2  0  0  0  0
  6 52  1  0  0  0  0
  7  5  1  0  0  0  0
  7 53  1  0  0  0  0
  8  6  1  0  0  0  0
  8 54  1  0  0  0  0
  9  7  2  0  0  0  0
  9 55  1  0  0  0  0
 10 17  1  0  0  0  0
 10 56  1  0  0  0  0
 11 10  2  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 12  2  0  0  0  0
 13 59  1  0  0  0  0
 14 19  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15  1  1  0  0  0  0
 15 25  1  0  0  0  0
 16  2  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 26  2  0  0  0  0
 19 24  1  0  0  0  0
 19 27  2  0  0  0  0
 20 14  1  0  0  0  0
 20 26  1  0  0  0  0
 20 28  2  0  0  0  0
 21 11  1  0  0  0  0
 22 16  1  0  0  0  0
 22 25  2  0  0  0  0
 23 21  1  0  0  0  0
 23 28  1  0  0  0  0
 24 15  2  0  0  0  0
 27 22  1  0  0  0  0
 29 18  1  0  0  0  0
 29 23  2  0  0  0  0
 30  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30 13  1  0  0  0  0
 31 16  2  0  0  0  0
 32 21  2  0  0  0  0
 33 24  1  0  0  0  0
 33 62  1  0  0  0  0
 34 25  1  0  0  0  0
 34 63  1  0  0  0  0
 35 26  1  0  0  0  0
 35 64  1  0  0  0  0
 36 27  1  0  0  0  0
 36 65  1  0  0  0  0
 37 28  1  0  0  0  0
 37 66  1  0  0  0  0
 38 29  1  0  0  0  0
 38 30  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
5281847

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.36
10 0.08
11 0.03
12 -0.14
13 0.29
14 0.08
15 -0.29
16 0.09
17 0.08
18 -0.18
2 -0.53
21 -0.14
22 0.08
23 0.08
24 0.47
25 -0.14
26 0.09
27 0.08
28 0.14
29 -0.14
3 -0.53
30 0.42
31 -0.18
32 0.06
33 0.03
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
4 -0.53
41 0.15
42 0.15
49 0.45
5 -0.53
50 0.45
54 0.15
55 0.45
56 0.45
57 0.15
6 -0.57
61 0.45
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.53
8 -0.57
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
3 9 19 20 hydrophobe
6 1 9 10 11 15 18 rings
6 10 11 12 14 16 17 rings
6 21 22 23 25 26 27 rings
6 33 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
630

> <PUBCHEM_CONFORMER_ID>
0050983700000001

> <PUBCHEM_MMFF94_ENERGY>
141.9624

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.015

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18194976136799131982
10556698 54 16165218122320343941
11093857 51 18199176304812369625
11513181 2 18121796173006743012
11991303 11 18343863329888994455
12788726 201 17835227222979682075
1361 2 18196644095785675637
13617811 41 17475505552976346427
13911987 19 18131073680486319931
13944108 23 17902792964174085197
14117953 113 18197218045261495070
14294032 229 18341337781712712963
14705955 166 16590302901903361024
15082195 135 18267283384480410013
15198563 99 18052254287706778871
15484559 13 18053663581913458839
17899979 129 17980486668217255241
17980427 26 17676194754549791322
20775438 99 16173937214334911940
21223535 225 18262523723171764028
21641784 216 17908698776445003519
21792965 11 15375735354267385773
21857420 4 17183338418158876373
23576562 1 18410017671434433038
27425 322 18042960975158618515
3388396 114 17472704001322260684
340366 18 18340487777266830282
38695281 34 18340768131288367693
392239 28 10738145666585890846
4066623 53 17554583460402060431
46194498 28 17979350855768233349
50677037 204 17907009931069389885
5109719 28 18044665196691634625
5951187 136 17683803212416582081
6608658 132 17688599680857054669

> <PUBCHEM_SHAPE_MULTIPOLES>
735.07
13.8
7.49
1.94
5.73
2.28
0.09
-18.01
-3.75
6.09
-5.2
0.39
0.82
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1622.314

> <PUBCHEM_SHAPE_VOLUME>
395.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
