16760045
  -OEChem-04182415343D

 66 68  0     1  0  0  0  0  0999 V2000
   -3.3426    0.3470   -1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936   -0.5163   -2.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0979   -0.0466    0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2890    1.4509    0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6310   -1.2185   -0.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8004   -0.4698   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738   -0.6772   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -0.4132    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4078   -1.7621    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376   -0.8086    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -1.3937    1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    0.0995   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -1.6305   -1.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    0.8450   -1.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683    1.6030    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.6971    2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    2.1086   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    0.2432    0.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4185    1.4872    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    2.5917    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206    0.4312   -1.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0177    2.1339    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   -0.9351   -0.5958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8399   -0.9431    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    2.5748   -1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -1.4876    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2511   -0.7682   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732    0.0953    0.9095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2987   -1.3520   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4845   -0.8919   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9007   -0.9300   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6791    0.2588   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676   -2.7260    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616   -1.8925    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008   -2.2916    2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -0.6626    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -0.1485   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -0.4277    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -1.4503   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119   -2.5808   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028   -1.7630   -2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    1.7079   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841    1.0255   -2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    0.8069   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    2.1832   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842    1.8442    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -1.6962    3.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -0.1499    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -0.1705    3.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    0.0060    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342    1.8939    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    1.2198    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542    3.4063    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    3.0310   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880    1.4246   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    1.7818    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -1.6303   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -1.3707    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    3.6309   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    2.0036   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799    2.4332   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693   -2.3686    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2771   -0.2699    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -0.1299   -2.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -2.0333   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359    1.8522    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  2 64  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 28  1  0  0  0  0
  4 66  1  0  0  0  0
  5 30  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  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
 16 49  1  0  0  0  0
 17 22  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  2  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16760045

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.28
11 0.14
12 0.14
15 0.14
16 0.14
17 -0.28
18 0.14
2 -0.68
20 0.14
21 0.56
22 -0.29
23 0.56
24 -0.29
25 0.14
26 -0.29
27 -0.28
28 0.7
29 -0.14
3 -0.43
30 0.71
4 -0.68
5 -0.57
56 0.15
58 0.15
6 0.14
62 0.15
64 0.4
65 0.15
66 0.4
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 25 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
3 6 13 14 hydrophobe
5 3 27 28 29 30 rings
6 1 18 21 23 24 26 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00FFBCED00000005

> <PUBCHEM_MMFF94_ENERGY>
41.3462

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.86

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13326854448081533754
10299344 5 18186523198066977971
10753850 27 18335698334802068488
11456790 92 17988938794878415355
12166972 35 17894914023194885452
12522641 33 18116438240762041756
12592606 108 18411417345568425931
13533116 47 18339078297712392248
13673619 4 18186796980720760989
13685833 64 18412543219525778916
13782708 43 18263080088866389299
14068700 675 18412545401248470016
14216079 64 18272653441328662246
14347424 109 17846213397294015096
150020 25 14634871928909960355
15183329 4 18186802482673522033
15849732 13 17346597478459154103
18393751 57 12103845657036381157
20567600 234 13470688169828753057
21365058 113 17095525119238247069
21792934 111 17060337418776210705
221357 26 16225764108507631644
23522609 53 18044122131424086996
23559900 14 18042125530150443301
3004659 81 18409451409881975312
312425 54 16056872546612046846
3383291 50 18201718466344235759
3472631 163 11530773608876537970
4098825 35 16805599227241445684
439807 62 17530962471544921650
46194498 28 16370724864001352780
59682541 52 15791728582070710458

> <PUBCHEM_SHAPE_MULTIPOLES>
588.04
23.51
2.28
1.82
13.58
1.4
-0.01
-14.65
0.84
-1.21
-0.11
-2.59
-0.24
-1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1218.353

> <PUBCHEM_SHAPE_VOLUME>
334.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$