71500482
  -OEChem-04252402523D

 72 76  0     1  0  0  0  0  0999 V2000
    2.3187   -2.3153   -0.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    1.1983    2.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -1.1369   -1.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.1253    2.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8887    1.2271   -0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -0.4527    1.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    1.9715    1.7066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -2.1255    0.5206 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1185   -1.5215    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -3.6632    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -0.0137    1.7437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1000   -1.5198    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -4.5748   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    0.2933    2.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335   -4.4458   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -1.7872   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -1.9918   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -3.0929   -1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    0.5842    2.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -0.0630    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991    0.7393    2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636    0.9502    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    1.0205   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873    1.8307   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -2.0692   -1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129    1.9979   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511    2.3895    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    2.7919   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5766    0.1423    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    2.8761   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303    2.0682   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8804    0.2265   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    2.0443   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2067    1.1876   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191    2.3877   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027    1.0467   -2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309    1.7396   -2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271    0.1851   -2.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800   -1.7890    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -1.9513    2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -3.8957    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -3.9772    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    0.4401    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -5.6125   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -4.4203   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -4.6528   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -5.2216   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -1.5425   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -3.1901   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -2.8275   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -0.0377    3.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    1.5704    3.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    0.3916    2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374   -0.9802    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    2.6095    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    1.8321    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -0.9983   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -2.6212   -2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -2.4245   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    1.9281    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214    3.4751    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    3.4785   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929   -0.6162    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    3.6353   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    2.8117   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6426   -0.4557    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2221    1.2533   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    3.0244   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    1.7744   -3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8285    0.5807   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698   -0.8274   -2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    0.1181   -3.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 21  2  0  0  0  0
  5 33  1  0  0  0  0
  5 36  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  7 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 13  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 43  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 29  2  0  0  0  0
 24 28  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 33  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 30  2  0  0  0  0
 28 62  1  0  0  0  0
 29 32  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 34  1  0  0  0  0
 31 65  1  0  0  0  0
 32 34  2  0  0  0  0
 32 66  1  0  0  0  0
 33 35  2  0  0  0  0
 34 67  1  0  0  0  0
 35 37  1  0  0  0  0
 35 68  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71500482

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.43
11 0.06
12 -0.03
14 0.57
16 0.66
17 -0.29
18 0.14
19 0.06
2 -0.57
20 0.44
21 0.57
22 -0.14
24 -0.15
25 0.28
27 0.48
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.04
34 -0.15
35 -0.15
36 -0.04
37 -0.15
38 0.18
4 -0.57
48 0.15
5 -0.28
55 0.37
56 0.15
6 -0.47
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.73
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 5 33 35 36 37 rings
6 22 23 24 26 28 30 rings
6 23 26 29 31 32 34 rings
6 6 8 9 11 12 14 rings
7 8 10 12 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
044302C200000002

> <PUBCHEM_MMFF94_ENERGY>
98.6248

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.781

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18113902616286561097
11991303 11 18338800121260067211
12047536 79 11746932092506500615
12156800 1 18055630874713986469
12522641 126 18336818689437302543
13383661 66 15907950486846755471
13383665 225 18263647269742964285
13911987 19 18343310240873912491
14739800 52 17313104129062388785
14840074 17 18113330929984433733
15082195 135 18047746006391112021
15131766 46 15358263822169642804
15163728 17 18261109660248228824
15721738 202 12319736973580812908
15961568 22 17749105561300597733
15975801 100 17821723915111827540
20775438 99 16128076924021917572
21223535 225 17605284072300850036
21344244 181 16988560242810153743
23559900 14 17902505988050026591
354706 35 16486698108068583012
3729539 64 18130518426660689822
4066623 53 16173103771519864069
4112364 45 16226604045487570693
44802255 64 18118145738773530422
45266715 3 17346875651154529672
508706 21 18269840989954478918
550186 7 18040722506205749171
613672 6 8574714624110817233
6669772 16 17987778744574336779

> <PUBCHEM_SHAPE_MULTIPOLES>
742.71
14.94
4.65
2.76
3.03
5.01
0.92
-14.89
-8.85
0.61
-2.11
-3.88
-0.77
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1613.56

> <PUBCHEM_SHAPE_VOLUME>
400.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$