146153073
  -OEChem-06142410183D

 54 56  0     0  0  0  0  0  0999 V2000
   -3.5429   -0.5560   -0.7701 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -1.0912    2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -0.8833   -2.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -0.4547    0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356   -1.6292   -0.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -2.5749    0.7945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808   -0.5267   -2.6798 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170   -1.0822   -2.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    2.8662    0.0633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    2.6780   -1.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078   -3.0133    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -3.1695   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -2.5158    2.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -1.9430   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -1.3156    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -0.5264   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -2.1090    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576   -1.4768   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -1.8956    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    0.7463   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488    0.9590   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.5925   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    1.8651    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.5116   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    4.0473    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    2.8583    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    3.7451    1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    3.8936    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -3.9928    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -4.0281   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -3.4067   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -2.2711    3.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -3.3366    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -1.0859   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -2.1675   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -1.1006    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -0.4382    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -2.3778   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -1.0310   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -1.0413    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -2.6064    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -3.4795    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    0.5450    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    1.3352   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554    1.7978   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    1.0484    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545    1.8814    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.1146   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    4.4456    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    4.7964    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    4.6637    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    3.0422    2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    3.2984    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    4.8113    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  3  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153073

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.5
10 -0.71
11 0.06
14 0.36
15 0.36
16 0.23
17 0.57
18 0.09
19 0.3
2 -0.57
20 0.09
21 -0.06
22 0.2
23 -0.3
24 0.14
25 0.26
26 -0.2
28 -0.18
3 -0.65
4 -0.65
42 0.37
47 0.15
48 0.15
5 -0.85
54 0.18
6 -0.73
7 -0.21
8 -0.21
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
5 9 10 21 23 24 rings
6 5 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
08B61E7100000002

> <PUBCHEM_MMFF94_ENERGY>
30.7113

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10838868 49 17472087081516751608
11112241 14 17556009539604755337
12107698 1 18272081669918408830
12156800 1 13707597607945477047
12539773 59 18193551165044248487
12788726 201 18341066133051580229
13122387 1 18048031870439237732
13402501 40 18050002495676094360
13544592 271 17977946009728789460
1361 2 17555157422234845045
13615921 28 18123443039429604844
14081887 123 18263646336911251132
14114207 22 15955185472021230097
15664445 248 17914301763393843391
19311894 1 17693947293313740758
19930381 70 18202284748954291709
20764821 26 18192434297417127968
22749437 52 17967530134257881942
3493558 16 18192682654253999842
35225 105 16663219154192124027
469060 322 15578699440628144623
474 4 17534625906802576231
50150288 127 15743134617224633164
5895379 119 18198619926696896626

> <PUBCHEM_SHAPE_MULTIPOLES>
532.58
7.15
5.48
2.12
1.8
4.4
-0.28
1.32
-1.96
0.95
2.86
0.07
-0.54
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1079.51

> <PUBCHEM_SHAPE_VOLUME>
310.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
