57370186
 OpenBabel05082101323D

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0654   -1.6702    0.4685 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -0.3894   -0.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    0.3531   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    0.9885    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.2536   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    1.0863   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -0.5717    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -0.2570   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.8878   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093    0.0146    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    1.0801    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    0.9777   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -0.6380   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    2.0083    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    0.4724    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065   -0.2122   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    1.2534   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    1.6694   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    1.6091    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720   -0.0402    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809   -0.7854    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942   -1.5301    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -0.8845   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -1.9261   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674   -0.2066    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    1.7023    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569    1.3497   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57370186

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.38
10 -0.29
11 -0.3
2 -0.43
25 0.15
26 0.15
27 0.15
6 0.06
8 0.47
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 7 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
036B664A0000009A

>  <PUBCHEM_MMFF94_ENERGY>
31.8971

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.307

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409447016246313688
11062470 55 14764351539309744284
124424 183 17917993884268075281
12500047 106 16415472770536994918
12932764 1 16298654100886812724
13675066 3 18272373078753567626
14325111 11 18339363075370643165
17834072 14 15339122338057079090
17834072 8 18201444631691715332
17834076 25 15123796192829069928
18186145 218 18336262422631698980
18342897 14 18410013238843469264
18511873 20 18343867740091984697
18522853 295 18333453132058227690
190213 19 17775289365125557255
19026448 4 16200152118572144558
19422 9 17895761814814783647
20528008 55 14261632837416654588
20671657 1 17971483050474752748
21293036 1 10303810981926835704
22485316 2 18410853282943759080
22959321 105 14620503579788338652
23402539 116 18343576344062502436
42627469 27 18413111666831513443
53655031 270 18410293566736806001
6430166 295 18342740680781485457

>  <PUBCHEM_SHAPE_MULTIPOLES>
224.36
7.89
1.36
0.93
0.85
0.29
0.01
-0.93
-1.18
-0.26
-0.17
0.1
0.06
-0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.9

>  <PUBCHEM_SHAPE_VOLUME>
145.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
