72676948
  -OEChem-05112402193D

 54 57  0     1  0  0  0  0  0999 V2000
   -0.4389   -1.4886    3.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    1.8328   -0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    3.0656    1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   -2.6706    0.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    1.2745    0.4479 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -1.1266    0.1275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -0.1676   -0.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    0.3951    1.5955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3860   -0.1972    1.3702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5656   -0.1830   -0.1692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7032    0.5090   -0.7020 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1753   -0.6123    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675   -0.5428   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -1.5700    1.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    0.6176   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951    2.5005    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    0.3639   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -0.9311   -2.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -2.1329   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053    0.7123    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098   -0.6734   -1.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    3.1483   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998   -0.6154    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057   -1.4895   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0439   -1.9592   -2.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -2.5519   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    4.4926   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817    0.9456    2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    0.5029    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -1.1930   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    1.1394   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093   -0.1126    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -1.4546    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -2.3380    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -1.8809    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    1.2461   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511   -1.1566   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -0.5024   -3.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8196    1.4031    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960    1.1797    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -1.3044   -2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9211   -0.1679   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    2.4988   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    3.2883   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5717   -0.4731    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375   -1.0941    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -2.4177   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430   -1.7681   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -2.3723    3.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495   -2.2497   -3.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -3.3313   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    5.1672   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    4.9683   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    4.3965   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 49  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 25  1  0  0  0  0
 18 38  1  0  0  0  0
 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 27  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72676948

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
70
115
153
36
96
61
152
83
167
173
67
164
155
150
63
175
79
103
133
106
80
4
72
31
172
77
74
73
75
142
44
126
149
99
25
66
100
144
107
92
16
125
162
97
124
64
49
148
57
14
170
139
121
143
30
89
86
132
13
145
21
22
60
47
32
50
169
101
156
43
129
160
157
85
56
68
108
11
8
176
34
24
23
117
65
109
41
141
158
58
10
102
136
46
161
5
84
146
20
62
35
137
118
171
138
59
91
2
12
81
174
29
94
90
116
166
130
28
122
114
6
131
52
93
135
19
17
168
55
33
140
51
37
151
18
134
9
39
76
154
159
120
45
71
15
110
40
38
163
111
78
95
54
147
53
112
7
113
98
105
119
88
123
27
165
3
42
104
82
127
128
87
69
48
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.06
11 0.44
12 0.3
13 -0.03
14 0.28
15 0.57
16 0.57
17 0.3
18 -0.15
19 0.62
2 -0.57
22 0.06
25 -0.15
26 -0.14
3 -0.57
37 0.37
38 0.15
4 -0.57
49 0.4
5 -0.66
50 0.15
51 0.15
6 -0.47
7 -0.73
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 donor
5 17 20 21 23 24 rings
6 6 13 18 19 25 26 rings
8 5 6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0454F65400000001

> <PUBCHEM_MMFF94_ENERGY>
69.9161

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10721379 63 18130242530899679660
10764073 3 17387947976466179536
11405975 8 18201440247347802689
11578080 2 17755056238045625961
12592029 89 18272363235327107960
12597179 24 18043814414470659376
12617007 42 18341894048100759940
12788726 201 17686643246555985124
13009979 54 17702676457797486065
13149001 5 18187380830106019482
13224815 77 17313097562848190185
133893 2 18128840658058857144
13681431 1 18342470214080267572
13955234 65 18201719617025601889
14863182 85 16559030493617659390
15163728 17 17829060045106309756
16945 1 14491331700053940426
17844677 252 18410012122758724829
1813 80 18129384808549903886
18915476 22 18124900072387177232
20600515 1 17981029822281553868
20691752 17 17748830678692445701
20775438 99 18117552053823843363
21421861 104 15769780151888953195
22393880 68 13335030395450719243
23419403 2 17830779586834025272
23559900 14 18130499756970552197
239999 70 18262225720791106613
3060560 45 15357699660597716942
312423 11 18201728353548394081
376196 1 17829307422591059337
394222 165 17345471672719948856
44802255 64 17180278980686175812
5104073 3 18201444705676772299
54040823 5 18413105052835280078
58260988 587 18191601941065652725
5845 1 17343800183723962272
633830 44 18334573551918980133
6669772 16 18115022030011713882
6786 2 17903646529205359132
70251023 43 18337105679742046569
7495541 125 18408043996285635911
81228 2 17764046670444291104
8509985 295 15338830937917582947
9841814 1 18410570665321222322

> <PUBCHEM_SHAPE_MULTIPOLES>
517.23
9.68
3.69
2.27
17.91
3.95
-0.88
-4.09
3.01
-6.39
0.64
-0.84
-1.25
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1107.964

> <PUBCHEM_SHAPE_VOLUME>
283.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$