60468872
  -OEChem-04182406173D

 54 56  0     1  0  0  0  0  0999 V2000
    0.8332    1.6697    2.4369 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -1.6750    1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656    2.0408   -1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -2.4394   -1.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453    0.4298   -0.3468 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.0022    1.4964   -0.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -1.4633   -0.5996 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    1.5442   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678    0.7053   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -0.8125   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    1.5743    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955    0.9083   -2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -1.3705    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.6734    1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.5377    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    1.4799    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -1.9323   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    1.7906   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    1.1151    1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -1.9561   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -2.3702    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    1.7366   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -2.4177   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551    1.0613    1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    1.3718    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655   -2.8316    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108   -2.8556    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896    1.9663   -1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -1.9774   -2.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    1.5382   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    2.5032   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    1.5955   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557   -0.1164   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -0.7011   -1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -1.5896   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    0.0259   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    1.7718   -2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065    1.1047   -2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    1.7459    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -1.1611   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923    2.0788   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    0.8337    2.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -1.6024   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -2.3804    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649    0.7700    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    1.3072    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -3.1711    2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479   -3.2147    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453    0.9448   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575    2.6892   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5878    2.2409   -2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190   -2.0610   -2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -2.6098   -3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -0.9197   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 40  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 24  2  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  2  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60468872

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 0.33
11 0.05
13 0.57
14 -0.11
15 0.33
16 0.05
17 0.12
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.08
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.28
29 0.28
3 -0.36
39 0.15
4 -0.36
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.81
6 -0.57
7 -0.55
8 0.45
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 acceptor
1 7 donor
5 1 6 11 14 15 rings
6 16 18 19 22 24 25 rings
6 17 20 21 23 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039AAE8800000001

> <PUBCHEM_MMFF94_ENERGY>
91.0256

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18197506327059425154
1100329 8 18265326210306087074
12156800 1 15185640526346202787
12422481 6 18052854534982300923
13583140 156 17604441686461324538
14251751 93 18335146405159728880
16752209 62 18340768264569685786
17357779 13 18126851723054735794
17492 54 18342172211821215805
17909252 39 17702366541558027383
20691752 17 18114725092936167283
20905425 154 17983268690069705279
21236236 1 18341342192654389300
22182313 1 17987516086560948056
22907989 373 18118973726273028645
23227448 37 18261969508421809870
23559900 14 17988071305167593768
238 59 18120925119273840513
27425 322 16660370268151724653
3052486 1 18263626468366153322
350125 39 18340779229357247315
469060 322 17096378387511289147
508706 21 18337389464809879738
5171179 24 17559114504875883000
70251023 43 17700133484897284046
7237137 82 18125465204907022628
81228 2 18050839220120040721

> <PUBCHEM_SHAPE_MULTIPOLES>
568.1
9.53
3.7
2.3
6.75
2.17
0.18
-4.52
6.84
-2.9
-0.42
-0.72
-0.32
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1197.074

> <PUBCHEM_SHAPE_VOLUME>
323

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$