24976875
 OpenBabel05082101323D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -3.5040    1.1498   -1.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -2.1912    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.0180    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -1.2330    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108   -1.4994   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -1.7192    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -0.0474   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -2.1673   -1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    0.1989    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.9405    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680    1.2427    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608    1.3511    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    2.6672    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.4277    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    0.9327   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    0.9649   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161   -2.0514    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -3.2242    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -1.4157    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -1.4553    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -1.7515   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.1834   -1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -1.6126    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    0.0737   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    0.1744   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -3.0450   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -1.2861   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -2.3104   -2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    0.4046    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    2.9614   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    2.8277    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    3.3294    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089    2.0548    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    1.1570    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    2.1268    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    0.4355   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    1.3516    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    0.2665   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24976875

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.14
11 -0.12
12 -0.15
13 0.14
14 -0.3
15 0.5
16 -0.3
2 0.14
23 0.15
29 0.15
3 -0.28
33 0.15
34 0.15
35 0.15
36 0.06
37 0.15
38 0.15
4 0.14
5 0.14
6 -0.29
7 0.14
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
1 16 hydrophobe
1 8 hydrophobe
4 2 3 4 9 hydrophobe
5 5 6 7 10 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
017D1DEB000000A9

>  <PUBCHEM_MMFF94_ENERGY>
28.9867

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.687

>  <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18042133197168245904
11045515 52 17476909624793062471
12077114 3 18336827588888322306
13618510 140 18410572864233740656
13994607 96 18338239387298313452
14250199 8 18053382098472835413
14251745 187 18342734122181827880
14251751 93 18336547222129160320
14251764 3 17559650967517732432
14957384 54 17749659783742972348
15775835 57 18343023276549202213
17492 54 18128232615417700109
17834072 32 18336269054177768076
18981168 100 18334300863554131934
192875 21 18123453995695796611
21524375 3 18410855434379788370
21947302 44 18339079268137130539
23402539 116 17984985061685127046
23559900 14 18342188756821152220
23590187 152 18409732901706063936
238 59 18272076180813307461
2748010 2 18267888162329191946
305870 269 18260829310922728250
3524813 1 18200881797755256160
4028521 119 18412542141045778660
526903 126 18411138005084771625
5939293 188 17473827221189972393
7832392 63 17262158026251323161
8050 44 18335143046806390051

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
7.02
2.93
1.27
4.82
0.4
0.32
-4.44
0.87
-1.12
-0.17
-0.84
0.22
0.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
620.362

>  <PUBCHEM_SHAPE_VOLUME>
196.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
