46781478
  -OEChem-04242412053D

 75 76  0     1  0  0  0  0  0999 V2000
    8.0509    0.1797   -0.1491 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3089    0.2091   -2.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988   -3.9410   -0.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -1.9426   -1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -0.2480    0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300   -2.0298    1.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147   -0.7052   -0.8133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -2.0141    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    0.0857   -0.0108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3889    0.8687   -1.3511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0279    1.0734   -2.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7168   -1.3230   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -2.8520    0.5301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9371    1.7165   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -2.9739    1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -1.0271    2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7136   -0.0359    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    3.1129   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    1.8673   -3.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -2.0695   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    3.7073    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -1.4712    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    2.9620    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    0.4788    0.8942 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3820    1.9690    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    2.2428    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    3.1078    2.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    0.2510    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -0.0125   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    0.2779    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580    0.0893    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    0.6549    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -0.7298   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5404   -1.4786   -2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965    0.6733    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    1.8523   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506    0.0894   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180   -3.3339    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    1.0455   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    1.7766   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8575   -2.4296    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -3.6477    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645   -3.5888    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -0.2466    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -0.5274    2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -1.5419    2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396   -0.7490    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241    0.9329    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532   -0.3807    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089    3.0892   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    3.7961   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834    2.8341   -3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    1.3135   -4.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    2.0476   -3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -2.7304   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -1.2850   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    3.7989   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    4.7406    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106   -0.6350   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -3.5665   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    0.1290    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    2.5709    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    2.2829   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    1.7934    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122    2.6560    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    2.6232    3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    4.1661    2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -1.0700   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    0.2736   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177    0.5854   -1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    0.5129    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8327    1.3043    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0301   -0.8041   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2675   -2.2270   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7427   -2.0037   -2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  1  0  0  0  0
  2 59  1  0  0  0  0
  3 13  1  0  0  0  0
  3 60  1  0  0  0  0
  4 12  2  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 22  2  0  0  0  0
  7 31  1  0  0  0  0
  7 33  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  0  0  0  0
 13 20  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 31 32  2  0  0  0  0
 32 72  1  0  0  0  0
 33 34  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46781478

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
57
185
140
114
123
163
194
65
172
24
131
180
169
64
116
196
181
115
113
95
191
164
148
104
188
176
193
161
34
103
98
197
90
16
177
184
101
139
66
175
13
19
199
62
160
92
170
67
167
77
124
122
166
144
107
54
63
8
146
17
52
94
99
25
150
135
109
41
121
36
58
155
110
183
178
182
11
28
7
138
145
173
119
105
60
79
46
192
118
88
136
141
165
198
171
56
100
91
152
133
89
85
18
111
14
120
143
97
61
174
86
134
42
195
12
108
151
30
35
80
20
126
162
5
38
187
82
117
70
102
159
189
112
39
200
129
84
32
76
156
168
157
75
6
83
48
26
1
49
37
74
53
186
142
93
190
10
22
149
137
132
44
29
125
154
147
96
201
4
81
73
51
45
33
15
55
50
21
158
87
23
68
27
106
43
179
47
31
153
128
71
9
40
127
78
3
130
69
59
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.28
12 0.45
13 0.28
2 -0.68
20 0.06
21 0.14
22 0.66
23 -0.28
24 0.42
25 0.14
26 -0.29
27 0.14
28 -0.28
29 0.14
3 -0.68
30 -0.1
31 0.18
32 -0.11
33 0.2
34 0.18
4 -0.57
5 -0.43
59 0.4
6 -0.57
60 0.4
64 0.15
7 -0.57
71 0.15
72 0.15
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 29 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
3 8 15 16 hydrophobe
5 1 7 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
02C9D42600000002

> <PUBCHEM_MMFF94_ENERGY>
69.6773

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.757

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18261397771503215411
10165383 225 18260545598758198717
10190206 1 18410860924186502904
10290309 65 18042398046095017283
10462385 53 16774079545416087958
10670039 82 17967525796256607958
11434127 23 18268986497610943404
12156800 1 17261098333655816537
12645989 146 18198620141087195599
12717326 150 15982589382605888990
12788726 201 18270952432817118281
13165054 146 17968378927892811540
13402501 40 18337661006086299853
13726171 33 17241876585359054021
13761468 95 18265615390332339733
13947920 24 18114172000086164989
14251740 79 18408887321714501192
14251757 5 18335980947707891714
14279260 333 18058448708273093766
14930077 153 17313678143342019972
14931854 50 18267003004340714533
14950920 106 13685714170121270932
15064986 266 18059587850139174536
15082195 135 18335153003537712452
15131766 46 15050016854203776880
15183329 4 18341044147609922302
15328829 1 17604691293688021872
18603816 31 16200149859947303630
19958102 18 18337955593719790062
21236236 1 18130796616251410464
21792965 78 18269274557084001654
23536364 44 18410572890214404624
23559900 14 18342453798852341312
437815 12 18201435921540308209
4409770 3 18409443687251000995
469060 322 17822307759695715873
484985 159 18341058453776324427
563151 40 18056484937224507721
57307002 85 18059304188538508942
57527306 92 16153701008495677837
59755656 215 18412266116884213602
59755656 520 18126579924771485168
70634741 139 18334298716940993516
7226269 152 18408604786049751554
7237137 82 18260268568750801628
9862886 166 18408880746415190720

> <PUBCHEM_SHAPE_MULTIPOLES>
669.23
16.39
3.98
2.43
38.55
0.35
-1.05
-4.65
-6.9
-5.33
1.36
-2.03
1.07
2.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1343.568

> <PUBCHEM_SHAPE_VOLUME>
396.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$