53383257
  -OEChem-04192403173D

 68 71  0     1  0  0  0  0  0999 V2000
    0.7707   -1.4427    2.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -1.5773   -0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    3.2254   -1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271    1.2085    1.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218    1.7858   -2.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -1.2925   -0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -1.9876   -0.8245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    0.7848    2.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -0.3810    0.2052 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2176   -0.7632   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -2.6730   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -0.4275    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -2.9778   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -0.8572   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    0.2943   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    0.6266   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    1.0099    3.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364   -3.7274   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -4.3159   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    0.9324   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -5.0561   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    1.3897   -1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197    0.1840   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -5.3511   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    2.0210    3.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    1.4656    4.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    2.3746   -1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4744    1.1688   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493    1.2207   -1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560    0.9285    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510    2.2641   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4143    1.2129    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077    1.5050   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402    1.5012   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    3.0497   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    0.9048    3.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    1.7722   -4.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657    0.6342   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041    1.1713   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    0.9668    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    1.5763    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    0.0576    4.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -3.5676    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -4.5564   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -5.8602   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    1.4851   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -0.6632    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136   -6.3833   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    2.9926    3.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    1.6770    3.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    2.1694    4.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    2.4058    3.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    0.7206    4.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    1.6179    5.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581    1.2072   -2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    0.6951    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.2247   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466    1.0211   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988    1.7227   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146    3.0645    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8667    2.1504   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    3.9051   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193   -0.1130    3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755    1.6544    3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4145    0.9464    3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    2.5436   -3.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    0.7760   -4.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    2.0171   -4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3 31  1  0  0  0  0
  3 35  1  0  0  0  0
  4 32  1  0  0  0  0
  4 36  1  0  0  0  0
  5 33  1  0  0  0  0
  5 37  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 20 29  2  0  0  0  0
 20 30  1  0  0  0  0
 21 24  2  0  0  0  0
 21 45  1  0  0  0  0
 22 27  1  0  0  0  0
 22 46  1  0  0  0  0
 23 28  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 31  2  0  0  0  0
 27 57  1  0  0  0  0
 28 31  1  0  0  0  0
 28 58  1  0  0  0  0
 29 33  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383257

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.57
10 0.3
11 0.12
12 0.57
13 0.18
14 0.57
15 0.09
16 0.2
17 0.3
18 -0.15
19 -0.15
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 0.08
32 0.08
33 0.08
34 -0.15
35 0.28
36 0.28
37 0.28
4 -0.36
41 0.37
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.36
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.48
7 -0.63
8 -0.73
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 8 donor
3 17 25 26 hydrophobe
6 11 13 18 19 21 24 rings
6 15 22 23 27 28 31 rings
6 20 29 30 32 33 34 rings
6 6 7 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
032E905900000001

> <PUBCHEM_MMFF94_ENERGY>
144.5416

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.93

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18199206142224708843
11297750 10 17267507627204585986
11331351 85 16766198030275962398
11377469 6 17338449877795786855
12107183 9 18334286579669162038
12128747 34 15070841384815449836
12293681 160 17775019993989147082
12293681 25 11278032744538236162
13009979 54 17195734359432051531
13911987 19 18409724067681458389
14068700 675 17627790808685292022
15082195 135 18266435716565224511
15131766 46 18343021056848442277
15297060 5 18341336681415198797
15439362 3 18410016507809577830
19315958 150 18265071171875885387
19319366 153 18201163143914940215
21756936 100 17459187555037890440
23522609 53 17773605919416210081
23559900 14 17900536775504417895
25222932 49 16950574306904461267
25223398 141 18267016344113658970
437795 70 16128389150537764713
5252454 2 18343862204380248143
57527295 17 17203614795607048422
5951187 136 17316744488003841269
6677587 24 17826197801584939901

> <PUBCHEM_SHAPE_MULTIPOLES>
717.15
14.04
5.4
3.79
5.03
10.27
3.34
-19.32
-7.2
-4.81
-1.52
2.34
-4.39
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1545.222

> <PUBCHEM_SHAPE_VOLUME>
393.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$