5281544
  -OEChem-04192401423D

 70 72  0     1  0  0  0  0  0999 V2000
    4.2526   -0.0598    0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    1.0618   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110   -1.2645   -1.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9070   -2.5820    1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319   -0.4143   -2.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.2730   -1.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -0.9661    3.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    0.8425    1.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    2.3726   -1.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    3.1268    1.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    0.1183   -1.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -3.7390   -0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -3.6878   -2.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397   -1.3789   -0.8943 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2696   -1.3679    0.6171 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1454   -0.2167   -1.3264 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9427   -1.2305    1.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8950   -0.1224   -0.4521 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1559   -1.0996    2.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    0.9111   -0.6233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4180    2.0913   -0.1188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0915    2.2131   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    1.1479   -1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982    1.6261    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518    0.3596   -1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    3.3916   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183    1.9920    1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    1.1233   -1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    4.6549    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    1.0166    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -0.3416    2.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582    2.5118   -2.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005   -1.2349    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168   -2.0860    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590   -1.2093    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   -2.9119   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337   -2.0349   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501   -2.8863   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196   -2.3382   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450   -0.5449    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7029    0.7271   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -2.1023    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633   -1.0047   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604   -1.9785    3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398   -0.2033    3.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    0.2367    0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    3.0656   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.4120   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097   -3.3179    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   -1.2481   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    2.1024    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    0.5447    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -0.2835   -2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857    3.4647   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -0.8800    4.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    4.5094    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    5.3224    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    5.1694   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    1.6309    3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026    1.5301    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635   -0.2054    2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -0.8461    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431    3.5570   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7772    2.2504   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    1.8835   -3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -2.1053    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8074   -0.5484    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7644   -2.0039   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -3.6195    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6495   -3.5348   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 48  1  0  0  0  0
  4 15  1  0  0  0  0
  4 49  1  0  0  0  0
  5 16  1  0  0  0  0
  5 50  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 19  1  0  0  0  0
  7 55  1  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  9 28  1  0  0  0  0
  9 32  1  0  0  0  0
 10 27  2  0  0  0  0
 11 28  2  0  0  0  0
 12 36  1  0  0  0  0
 12 69  1  0  0  0  0
 13 38  1  0  0  0  0
 13 70  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  1  0  0  0  0
 26 54  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 66  1  0  0  0  0
 35 37  2  0  0  0  0
 35 67  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 37 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281544

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
62
7
47
4
123
34
95
118
26
99
86
98
130
115
30
109
42
75
65
20
96
116
29
28
37
119
12
60
124
9
52
104
102
39
87
43
35
113
105
40
77
81
107
121
106
94
69
16
48
101
27
21
33
120
68
14
73
46
53
131
22
54
129
122
72
15
74
66
91
70
19
44
63
97
64
6
88
50
5
76
31
126
103
49
82
24
11
2
89
13
110
17
92
117
51
80
8
127
36
128
93
79
111
58
85
25
90
23
18
41
84
38
67
78
61
83
3
10
32
45
55
59
71
100
56
112
125
114
108

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.56
10 -0.57
11 -0.57
12 -0.53
13 -0.53
14 0.28
15 0.28
16 0.28
17 0.28
18 0.56
19 0.28
2 -0.56
20 0.7
21 0.28
22 -0.28
23 -0.12
24 0.06
25 -0.07
26 -0.29
27 0.66
28 0.71
29 0.14
3 -0.68
30 0.28
31 0.14
32 0.28
33 -0.14
34 -0.15
35 -0.15
36 0.08
37 -0.15
38 0.08
4 -0.68
48 0.4
49 0.4
5 -0.68
50 0.4
53 0.15
54 0.15
55 0.4
6 -0.36
66 0.15
67 0.15
68 0.15
69 0.45
7 -0.68
70 0.45
8 -0.43
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 12 donor
1 13 donor
1 2 acceptor
1 29 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
6 1 14 15 16 17 18 rings
6 33 34 35 36 37 38 rings
6 6 20 21 22 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0050970800000001

> <PUBCHEM_MMFF94_ENERGY>
89.864

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17985828370561805759
10928967 22 18259981583025543906
11136131 41 17768527544688425952
12373685 5 16153697705692479784
12422481 6 16845304838319890749
12633257 1 18057346027143913577
13690498 29 17967817128188434084
13782708 43 18259983798959259805
13947947 140 18268717272055663719
14068700 675 18341330076050682307
14705955 166 17203336559093987650
15001296 14 18190173683966671810
15351334 14 12540692574939674873
208703 8 18263376922187455579
23569914 152 15504588877776560354
2838139 119 9727366701071230758
397830 11 17489867146551722386
484985 159 18343581824841646903
5080951 261 18262238824826686069
513202 73 18040439893373850079

> <PUBCHEM_SHAPE_MULTIPOLES>
705.72
16.96
4.48
2.81
16.68
1.49
1.1
-17.18
1.06
-3.48
-0.42
0.29
-0.27
-1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1479.25

> <PUBCHEM_SHAPE_VOLUME>
393.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$