55942555
  -OEChem-04232404173D

 56 59  0     1  0  0  0  0  0999 V2000
   -4.7946   -1.0078    0.4804 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    1.4244   -2.8051 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    0.9577    1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -0.9812   -0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3495   -1.7248    1.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324    1.1276   -0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268   -0.3005    1.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -3.2417   -0.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4345    0.5824    0.9595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    1.3608   -0.9702 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    0.8936   -0.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    1.4848    0.0393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0897    2.9628    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    3.4441    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5773    3.2530    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    1.2354    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830   -1.6727    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1366    1.1973   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -1.5742   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -2.2985    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    0.8335   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    0.5198   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -2.1014   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -2.8258    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423   -2.7272   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640    0.7143    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    1.0444   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    1.0915   -2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5037   -0.1012    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -0.3135    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -0.6319    1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5637    0.4811    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -3.1063   -1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.2253   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276    3.5638   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    0.7685    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346    4.5007    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    3.3718    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734    2.8886    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799    4.3263    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8852    2.9271   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040    2.7368    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    1.6017   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -1.0947   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -2.3795    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -1.9926   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799   -3.3100    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    1.7036   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    1.0940   -3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -0.7305    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682   -1.2754    2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0728    1.2492    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185   -0.1778    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -3.5640   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -2.0559   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -3.6537   -2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  6 26  1  0  0  0  0
  6 32  1  0  0  0  0
  7 29  1  0  0  0  0
  7 32  1  0  0  0  0
  8 25  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 43  1  0  0  0  0
 11 18  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 22 27  2  0  0  0  0
 22 30  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55942555

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.45
10 -0.49
11 -0.57
12 0.42
16 0.57
17 -0.01
18 0.44
19 -0.15
2 -0.08
20 -0.15
21 0.17
22 0.05
23 -0.15
24 -0.15
25 0.08
26 0.08
27 -0.15
28 -0.11
29 0.08
3 -0.57
30 -0.15
31 -0.15
32 0.56
33 0.28
36 0.42
4 -0.65
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.65
50 0.15
51 0.15
6 -0.36
7 -0.36
8 -0.36
9 -0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
3 13 14 15 hydrophobe
5 2 11 18 21 28 rings
5 6 7 26 29 32 rings
6 17 19 20 23 24 25 rings
6 22 26 27 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
03559D9B00000001

> <PUBCHEM_MMFF94_ENERGY>
72.2633

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17822007592963486955
10939801 23 18190468362316259212
11513181 2 18201439108776054799
11578080 2 17773887402570937835
12128747 34 17845666837404936510
12422481 6 18261955124750623226
12522641 33 17608065600374765589
12633257 1 17845378923881806626
12788726 201 18194426578406442661
12838863 1 18264762332935563959
13140716 1 17978523249650548599
14068700 675 18197485428059682485
14294032 229 18130787872151812315
14466204 15 18343022194122693000
14840074 17 17749107799162401830
15439362 3 17832140529317310453
16110190 28 18113617893913147428
16112460 7 18187366588538083500
16994733 274 16486414257890393577
20511986 3 18113889468837747416
20554085 129 18057310709475494753
21033648 29 17560813095242036237
23522609 53 17677920988391221892
23559900 14 18057344798245444308
3383291 50 18336548330041747683
3411729 13 18124594185127676905
469060 322 18198369371437715881
513202 73 16879054253672209090
5171179 24 17329146871585048797
5265222 85 18270684298256585856
7064713 232 18409165485250418288
9981440 41 18410862053415379131

> <PUBCHEM_SHAPE_MULTIPOLES>
636.66
15.08
3.79
1.96
19.61
0.74
0.78
-6.08
-7.77
-5.86
0.02
0.74
-0.16
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1352.63

> <PUBCHEM_SHAPE_VOLUME>
358.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$