7164999
  -OEChem-04232410293D

 71 75  0     1  0  0  0  0  0999 V2000
   -4.1195    0.6637    1.1208 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604    1.4897    2.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2768   -0.7752    1.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -0.4950    2.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    1.1393   -0.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830   -3.9900    1.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    1.0392    0.9079 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.1572    1.7973    0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -2.1191    0.5407 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    2.9312    0.5980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -3.4661   -0.1077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240   -4.3954    3.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    0.0955    0.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5837    0.7884   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    2.4736    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    2.6765    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -0.8514    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067   -3.2115    1.2862 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5593    1.9040   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706    1.2553   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -4.2269    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -3.7791   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    0.3967   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027    2.5683   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -3.8796    2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495   -3.0293   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -4.0398    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334   -2.8422   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519    0.8643   -2.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166    3.0357   -1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    3.2848    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -2.4834   -2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7912    2.1836   -2.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -2.1336   -2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -1.7723   -3.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -1.6013   -3.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    4.3348    1.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    2.5797   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    4.6827    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    2.9276   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    3.9791    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -0.4562   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    1.3170   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    0.0526   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672    3.0936    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    2.7919   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    3.7186    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    2.4726    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -2.3180   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -2.7877    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -5.1831    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -4.4495   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    3.4945    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -0.6354   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516    3.2489    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -4.5756    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -3.4957    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112    0.2007   -3.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0580    4.0632   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -2.6087   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913    2.5475   -3.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -4.3171    3.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759   -4.8794    3.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -1.9991   -2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -1.3485   -4.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -1.0444   -4.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    4.8909    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202    1.7567   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793    5.5013    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.3809   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    4.2500    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 25  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 49  1  0  0  0  0
 10 19  1  0  0  0  0
 10 31  1  0  0  0  0
 10 53  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 57  1  0  0  0  0
 12 25  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 18 50  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 23 54  1  0  0  0  0
 24 30  2  0  0  0  0
 24 55  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  2  0  0  0  0
 27 56  1  0  0  0  0
 28 34  2  0  0  0  0
 29 33  2  0  0  0  0
 29 58  1  0  0  0  0
 30 33  1  0  0  0  0
 30 59  1  0  0  0  0
 31 37  2  0  0  0  0
 31 38  1  0  0  0  0
 32 35  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 36  1  0  0  0  0
 34 64  1  0  0  0  0
 35 36  2  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 37 39  1  0  0  0  0
 37 67  1  0  0  0  0
 38 40  2  0  0  0  0
 38 68  1  0  0  0  0
 39 41  2  0  0  0  0
 39 69  1  0  0  0  0
 40 41  1  0  0  0  0
 40 70  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7164999

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
52
31
146
131
90
113
19
159
110
13
70
101
128
119
112
143
156
80
129
79
134
157
55
138
154
139
85
88
126
115
71
150
47
130
72
96
118
82
120
99
123
54
30
153
91
93
11
103
109
144
102
160
147
81
48
6
132
21
53
64
14
27
152
76
77
94
46
38
142
51
45
68
16
114
26
78
58
89
42
149
148
57
12
158
122
35
4
39
137
37
151
73
116
56
44
121
87
155
65
24
92
2
106
133
22
28
140
107
111
145
59
63
125
43
17
136
100
32
29
104
5
62
74
141
161
117
124
86
18
50
15
7
9
69
40
60
108
8
36
61
105
20
97
49
127
84
67
41
83
135
98
66
75
3
95
23
34
10
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
60
1 1.45
10 -0.55
11 0.03
12 -0.8
13 0.42
14 0.3
15 0.36
16 0.3
17 0.57
18 0.36
19 0.69
2 -0.65
20 -0.01
21 0.18
22 -0.18
23 -0.15
24 -0.15
25 0.57
27 -0.3
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 0.12
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.57
40 -0.15
41 -0.15
49 0.37
5 -0.57
53 0.37
54 0.15
55 0.15
56 0.15
57 0.27
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.37
63 0.37
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.85
70 0.15
71 0.15
8 -0.66
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 donor
1 11 cation
1 11 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
5 11 22 26 27 28 rings
6 20 23 24 29 30 33 rings
6 26 28 32 34 35 36 rings
6 31 37 38 39 40 41 rings
6 7 8 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
8

> <PUBCHEM_CONFORMER_ID>
006D544700000001

> <PUBCHEM_MMFF94_ENERGY>
94.1188

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.235

> <PUBCHEM_SHAPE_FINGERPRINT>
10256941 240 18121498217981638300
10290309 65 18339365296043536496
10675989 125 18265326218627132373
10842077 115 18265912404516648580
11621639 179 17177701257253236597
11763715 3 17256796798748237467
12597179 24 18337385049699686980
12788726 201 17044051220765057804
15439362 3 18337944619345346337
19304671 126 17830420949135506381
238918 7 17696214851710763230
4403749 210 17838044164003880712
45266715 3 18409719656349086061
5080951 261 17616216593477447824
6669772 16 18410008853708123591

> <PUBCHEM_SHAPE_MULTIPOLES>
788.38
12.83
7.99
2.97
5.69
2.14
-1.36
-16.84
-4.73
-10.99
3.8
1.45
2.37
6.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1698.687

> <PUBCHEM_SHAPE_VOLUME>
432.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$