61997
  -OEChem-09042108373D

 31 31  0     0  0  0  0  0  0999 V2000
   -0.6091   -0.6549    0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -1.6545   -0.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -1.6322    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278   -0.5070    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -1.8365    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446   -0.7816   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    0.7808    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    0.2581   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    1.8205    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392    1.5591   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053    0.8052   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -0.7110   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    0.6000   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424    2.1978    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -0.2439   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -1.4121    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -2.5616    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -2.6772    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -2.0565   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -1.7912   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    0.9958    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    0.0548   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    2.8337    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    2.3687   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    1.4405    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757    2.4900   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    2.9444    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415    2.2396    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -1.2649   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723   -0.1369   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -0.1316    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61997

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.15
11 -0.28
12 0.71
13 -0.14
14 0.14
15 0.14
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.14
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 11 14 15 hydrophobe
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000F22D00000001

> <PUBCHEM_MMFF94_ENERGY>
31.6497

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335414677618247461
10980938 120 18335133151075100721
11715629 250 18337660983957452549
12173636 292 18342727546898088711
122479 349 18334577927968460987
12363563 72 12103570800767284206
12400797 245 8790892865291168328
12410352 35 9799691476450675221
13764800 53 17822300144449447690
14123255 52 18408885139723298099
1420 369 9295282855044729973
14415576 193 18411418384428012303
14528608 73 18410567384535901221
15239154 128 18410009914697083113
15342168 16 17749676276184832503
15775835 57 18407760343686367094
17834072 14 9367350301626579515
17834072 32 18195526992072549377
17868525 174 17029639951307383937
1798214 55 18335136518350871448
18186145 218 18409441496886128446
19107657 9 17967817193002956534
20361792 2 13614254727604481794
20645477 70 11743824872556363819
20671657 1 18337383842713864458
20671657 53 11887668468517974403
21250096 35 8718826479265131527
212847 35 18336264544187261488
21524375 3 18333446534550897170
21652331 79 18408040710878351285
21713013 43 16700900590370813350
21864079 5 18409162242349753825
22485316 2 9223226347617352795
22646028 28 10663821879449633628
22854114 111 18260824869461813682
23253445 4 12396304802252970998
23402655 69 18343025505985485964
25 1 18335140886596264746
251288 83 9079114441186590108
2637199 183 18409175385091961346
26918003 58 8286202725673859463
3009799 131 18272101483388444462
3060560 45 18059574655255934198
4028521 119 18342178864520049761
44154327 71 18187649093615777484
449060 62 18187365402393418923
474 4 17895196640052530941
4990 188 18131356293012198126
5281201 14 18131358479139950447
5374978 207 11818991877077702943
59391676 29 9583513226679661970
633830 44 18408039602323095535
6442390 28 17895769494179983978
76465 3 11527678436120354476
7832392 63 18412541024449396044
8988823 20 12540985143964642943
9882013 296 15213303036320675147

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
9.79
2.13
0.95
6.94
0.28
0
4.7
1.77
0.1
-0.19
-0.64
-0.08
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.621

> <PUBCHEM_SHAPE_VOLUME>
172.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$