50984751
  -OEChem-06192423233D

 44 46  0     0  0  0  0  0  0999 V2000
   -3.4112    3.4595   -1.0947 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -3.0625    1.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    0.3549    0.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -1.8660   -0.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339   -2.0073   -2.4179 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -0.7024   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -0.0023   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -1.7156    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -0.9813   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -2.6388    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    0.2830    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -1.4354   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -2.0352    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221   -0.1951    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    1.6524    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -0.8959    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748    0.6964    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    2.5439    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    2.0659    1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -0.8377    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    1.2213    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343    0.5372    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    2.6511    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    2.9098   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    0.6475   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    0.6295   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -2.3429    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -1.1540    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -1.6166   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -0.4517   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849   -3.3231   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -3.2512    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -1.2566    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    2.0841   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    0.3245    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    3.6108    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    2.7601    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783   -1.6781    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235    0.9723    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    2.8198    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676    3.1670    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084    3.1886   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    1.8294   -2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    3.3897   -2.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50984751

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.46
10 0.3
11 -0.14
12 0.36
13 0.71
14 -0.15
15 -0.15
16 0.05
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.04
22 -0.15
23 0.41
24 0.23
3 -0.28
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.66
5 -0.56
6 0.34
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 5 acceptor
5 3 16 20 21 22 rings
6 11 14 15 17 18 19 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0309F72F00000001

> <PUBCHEM_MMFF94_ENERGY>
55.3468

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18411143541023296538
10670039 82 18264502848159487916
10764073 3 18119513355355944198
11370993 70 18337667521219664513
11595378 159 17676493864688202844
12107183 9 18118389658345091842
12403259 415 18268440044510529141
12596602 18 16951123014060994584
12633257 1 18334563673140628896
12788726 201 17175204699373076770
13140716 1 18044102469437338355
13402501 40 18341610438604905569
13965767 371 17606678016061362885
14081887 123 18188770531231220469
14178342 30 18113623416756339219
14251751 93 18336816554854056360
14251757 17 18128827352002033328
14251764 38 18201159849500977233
14466204 15 18192707856879791194
15209294 21 18335979865239009090
15961568 22 18192155016957917076
21033648 29 18262527974709364749
21095088 737 18267283397138679765
21315764 268 18410005529219054000
21475661 188 18341048528043768148
23227448 37 18199748205524906699
23559900 14 18129952165361888454
3117164 225 18116977911216616010
3187 122 18046060729721773825
3524813 1 18272085045615426225
46194498 28 17846511291751227087
474144 1 17460612551835046045
4742675 86 18052509309220647612
5081480 168 17271487597076906668
508706 21 18335139752471866677
5104073 3 18409459063798807227
5252454 2 17757290188439608709
633830 44 17844247316069019909
6608658 132 17476638050142808444
7808743 9 18196370536217504744
9709674 26 18343591745593926447
9862522 239 18200864197190130268
9981440 41 18408322203040538067

> <PUBCHEM_SHAPE_MULTIPOLES>
476.06
10.03
3.93
1.5
2.19
1.38
-0.87
5.61
3.3
-2.17
-0.42
0.68
-0.03
2.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.528

> <PUBCHEM_SHAPE_VOLUME>
270.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
