56639548
  -OEChem-04262410003D

 56 59  0     1  0  0  0  0  0999 V2000
    4.4797   -1.9199    0.1102 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    1.3763    0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    1.0756   -2.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058   -0.5544   -0.1205 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0945   -0.6590    0.9476 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438    0.4896   -1.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -0.7459   -0.2183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1296   -2.2432   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2661   -1.3546   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497   -2.6354   -1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1122    0.8422   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033   -0.3531    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5145    1.0286    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9523    2.4919    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.2368    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3612    2.6800    0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342   -0.2292    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    0.3033   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -1.2089    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528   -0.1158   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -1.1347    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -1.6682    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -0.4955    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678    0.6054   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    0.6887   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884   -0.4911    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    1.6964   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924    1.6942    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2262    0.5999    1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -0.1911   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -2.8350    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833   -2.4506   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1275   -0.8718   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316   -1.5639   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983   -3.0549   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -3.3943   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0588    1.2126   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    1.4796    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865   -0.8986    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    0.7162    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5359    0.6933    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2379    0.4151   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -1.6021    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9179    2.8393   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2598    3.1177    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4243    2.3695    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6527    3.7332    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0840    2.0940    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.0685   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -1.6355    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -2.4591    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    0.9063   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125    2.5618   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4370   -1.3373    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8454    2.5440    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9058    0.5926    2.5237 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 15  2  0  0  0  0
  3 25  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56639548

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
95
168
204
48
206
32
124
90
8
15
150
163
50
20
54
133
132
118
45
186
119
74
134
101
71
167
11
52
78
61
172
91
179
182
174
157
18
112
79
155
85
60
193
2
47
208
83
36
158
140
128
114
56
21
123
38
9
111
72
153
109
151
127
184
98
130
35
86
161
6
170
24
16
169
23
65
202
53
88
152
39
69
141
26
125
105
187
106
14
175
102
70
87
51
120
192
198
99
148
12
180
43
28
108
100
3
146
113
97
75
92
29
58
211
30
126
82
200
207
104
176
131
96
84
80
41
37
62
138
173
156
25
199
164
129
137
4
178
191
22
117
73
66
165
135
49
93
183
189
122
5
195
64
115
136
177
17
116
59
46
171
44
13
196
190
31
121
89
209
212
68
55
139
7
77
166
94
143
67
205
34
10
110
107
27
159
149
40
197
144
160
162
63
194
81
33
201
57
154
147
145
181
76
203
210
103
19
142
42
185
188

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.2
11 0.27
12 0.3
15 0.54
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 0.12
21 0.1
22 -0.15
23 0.1
24 0.09
25 0.54
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
4 -0.81
43 0.37
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.37
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.55
7 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
5 4 7 8 9 10 rings
6 17 18 19 20 21 22 rings
6 23 24 26 27 28 29 rings
7 1 6 20 21 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0360403C00000001

> <PUBCHEM_MMFF94_ENERGY>
80.8055

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 47 16153699887631026992
10554248 39 17022902393614572398
11135926 11 17313095342192473427
11315181 36 16774078493059377059
11456790 92 16732977609529929916
11475781 23 18202570570147703710
11646440 116 15429759475550027295
11719270 70 17894627076430281490
12082328 90 18411416224919656471
12236239 1 18409445899112075327
13782708 43 15912787002526906382
13914758 101 16298371458000718684
13947934 56 18409162217624708367
14394314 77 18409726257971853873
150020 25 17346602988897147332
15119646 104 18186798080358702978
15183329 4 16515677853598167726
1577012 14 17895201033898955620
20157964 124 17603585244888145538
20511986 3 18336536175035950959
21781051 124 12035737487406652472
23389318 12 13398623961546697745
23576562 1 15984238847537316129
24771293 8 18261107534799112964
2838139 119 16805596001710554567
328311 84 13623527952453343753
34797466 226 17418102061314254808
3711267 37 18340778031748109769
4093350 32 18409167671431412026
4325135 7 17988640839706169442
437795 51 14620515679344448038
4625314 4 18060136557353080474
59755656 215 13768189598356687842
6371009 1 17967812777887820380

> <PUBCHEM_SHAPE_MULTIPOLES>
573.97
26.73
2.4
1.54
29.79
0.07
0.58
16.09
-2.18
4.52
0.02
-2.42
0.11
-2.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1213.398

> <PUBCHEM_SHAPE_VOLUME>
321.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$