24871318
  -OEChem-05072412323D

 80 79  0     0  0  0  0  0  0999 V2000
    4.0038    0.0181   -1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -2.0319    1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -0.0095    1.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -0.4517    2.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    0.0358   -1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -2.6211    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -1.1406   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -1.9342    2.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -1.1249    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -0.7969    2.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    2.1453   -2.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -2.1946   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    2.0839   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    1.2007   -2.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -2.4081   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -2.7639   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    2.8972    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285   -1.3488   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -2.3460   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -3.1437    2.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    3.2844   -3.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -1.2828   -2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620    2.9058    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8913   -1.3593   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9444    3.7554    1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336   -0.3711    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945    3.7089    2.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    4.8676    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616   -0.5337    2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426    0.9596    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873    0.0020   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    0.9668   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -1.0339    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -2.6259    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    0.8585    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    0.3294    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -1.2678    3.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    0.3816    3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    0.0068   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -0.8846   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -3.6261    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -2.0344   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -2.0065    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    0.0090    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    1.0527   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    2.4556   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -3.4001   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   -2.4388   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    1.2693   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -3.4266    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    2.4722    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    3.9206   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -1.5615   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236   -0.3680   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827   -2.7440   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -2.0729   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -3.1534   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453   -3.3048    3.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -3.0734    3.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321   -4.0331    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893    3.2233   -3.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    3.2720   -4.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    4.2436   -2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -1.8012   -3.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -0.9006   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -0.3987   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    2.1181    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -2.2800    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056    4.6454    3.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458    3.5561    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    2.8916    3.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    4.8357    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    5.8362    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    4.8288   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -0.4400    2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078   -1.5091    2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722    0.2364    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736    1.7560    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    1.0368   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656    1.1593    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 10  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 49  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 50  1  0  0  0  0
 17 23  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 24  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 25  2  0  0  0  0
 23 67  1  0  0  0  0
 24 26  2  0  0  0  0
 24 68  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24871318

> <PUBCHEM_CONFORMER_RMSD>
1.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 0.14
10 -0.29
11 -0.28
12 -0.28
13 0.14
14 -0.29
15 0.14
16 -0.29
17 0.14
18 0.14
19 0.14
2 0.14
20 0.14
21 0.14
22 0.14
23 -0.29
24 -0.29
25 -0.28
26 -0.28
27 0.14
28 0.14
29 0.14
3 0.14
30 0.14
4 0.14
43 0.15
44 0.15
49 0.15
5 0.14
50 0.15
6 0.14
67 0.15
68 0.15
7 -0.28
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 19 hydrophobe
1 20 hydrophobe
1 21 hydrophobe
1 22 hydrophobe
3 25 27 28 hydrophobe
3 26 29 30 hydrophobe
4 1 5 7 14 hydrophobe
4 11 13 17 23 hydrophobe
4 12 15 18 24 hydrophobe
4 2 6 8 16 hydrophobe
4 3 4 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
017B819600000002

> <PUBCHEM_MMFF94_ENERGY>
24.1444

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.852

> <PUBCHEM_SHAPE_FINGERPRINT>
11828532 37 17274248591735515167
12156800 1 18055370049607835372
12788726 201 18197524911578373332
14955137 171 18341337768643409267
15264996 142 16743378744878624507
20600515 1 18116418410195487050
21860390 5 17767661112698283520
35225 105 17907552763026601908
469060 322 17531811221454568056
581034 39 17770796615023433459
5895379 119 17559680727340669137

> <PUBCHEM_SHAPE_MULTIPOLES>
617.39
9.32
5.55
3.84
2.93
6.37
0.14
-6.63
0.62
1.93
-1.29
-0.96
0.62
-3.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1171.708

> <PUBCHEM_SHAPE_VOLUME>
376.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$