24892036
  -OEChem-04232421493D

 58 61  0     1  0  0  0  0  0999 V2000
   -3.4857   -1.6247    1.4600 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762   -1.0774    0.2652 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    1.4425   -0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281   -3.1732   -0.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -2.6153   -1.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    3.2470    0.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6138    1.8301    1.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -1.4591    0.3315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997    1.9766   -0.8888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -2.2086    0.8457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167   -1.9508   -0.9284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640   -1.6616   -1.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   -2.7127    1.0927 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1389   -1.4252    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    2.2779    0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3796   -3.6626    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    3.2608    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    2.4193    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -2.7544   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    1.6101   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133    2.9452   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -2.5140    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -0.3042    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    0.9221    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.4023   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477    2.0502    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4784    1.4924   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243    0.7257   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -1.9627    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179    1.9520   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3843    0.4677   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358   -1.4699    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    4.3591    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -3.1168    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.5537    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -1.4018    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    1.6234    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -4.3616   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -4.2307    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    3.6504    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    4.1099   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    3.0036    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    1.7536    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517    2.1451   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    0.6308   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781    3.5203   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447    3.6240    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597    1.6246   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -2.1537    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    1.0413    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550   -1.3181   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6578    0.6494   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519    2.7873   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242    0.2859   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107    0.8451   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    5.2273    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    4.5963   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087    4.2087    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  6 33  1  0  0  0  0
  7 27  2  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9 21  1  0  0  0  0
  9 27  1  0  0  0  0
  9 48  1  0  0  0  0
 10 22  1  0  0  0  0
 10 29  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  2  0  0  0  0
 12 32  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  2  0  0  0  0
 25 51  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24892036

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.08
10 -0.49
11 -0.34
12 -0.34
13 0.06
14 0.3
15 0.28
16 0.06
19 0.57
2 -0.29
20 0.28
21 0.3
22 0.57
23 0.12
24 -0.15
25 -0.15
26 0.08
27 0.57
28 -0.15
29 0.44
3 -0.56
30 -0.15
31 0.29
32 0.43
33 0.28
4 -0.57
48 0.37
49 0.37
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.36
7 -0.57
8 -0.48
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 12 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
5 1 11 12 29 32 rings
5 3 15 17 18 20 rings
5 8 13 14 16 19 rings
6 23 24 25 26 28 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12

> <PUBCHEM_CONFORMER_ID>
017BD28400000001

> <PUBCHEM_MMFF94_ENERGY>
78.2679

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.901

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18336537279185307482
11513181 2 18344145882063876470
13402501 40 18410293652694187049
1361 2 18334577970871394988
14040221 97 18040712623417994725
14394314 77 18410863123426926305
14765038 42 18270979938215066705
14790565 3 18410855434796285915
14840074 17 18341900731365479543
14904385 31 18121491629935141552
15001296 14 18408317779049824337
15575132 122 18410577309751790903
15968369 153 18272638043855030000
16067689 134 17478337431284955041
16067689 302 18340204211437826479
16112460 7 18269004089781072289
17852330 162 18264510511209092276
20721686 56 18334298669806934803
21585483 110 18410852200738802409
21623110 236 18339644422115630633
22122407 14 18409736140238376539
2838139 119 18339358677656928598
338550 245 18261396705887752140
350125 39 18335983087081659354
392239 28 18193277378264777731
46194498 28 18129954386071263526
469060 322 16660645167464751943
50150288 127 16915131493042198272
5265222 85 17976545231910650572
56638632 10 17837503203727951401
5776283 40 18338531845603834172

> <PUBCHEM_SHAPE_MULTIPOLES>
632.57
15.4
5.41
1.16
5.19
1.06
-0.04
6.5
1.73
-3.89
-0.68
-0.02
-0.19
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1313.606

> <PUBCHEM_SHAPE_VOLUME>
362.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$