246089
 OpenBabel05082101313D

 38 38  0  0  1  0  0  0  0  0999 V2000
    2.3836    0.1622    0.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    0.1347   -1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -0.6768   -0.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0390   -1.6324   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -0.8761    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    1.4888    0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4104   -1.8388    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    1.4225   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.4344   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -1.0801    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -0.1610   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    2.5005    1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090    0.5409    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622    1.4499   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -2.2729   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -2.2811    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -0.2263    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -0.2612   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    1.6713    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -2.4558   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -2.5198    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    1.5110   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    2.1964   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -0.7352   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -2.0447    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -2.0760   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -0.4925    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670   -1.8130    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -0.7456   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    0.6135   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    2.4581    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365    3.5166    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.2830    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869    1.1343    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869   -0.2053    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    2.2281   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1207    0.8800   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9048    1.9403   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  1  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  6  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
246089

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
6 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 10 11 13 hydrophobe
3 4 5 7 hydrophobe
5 1 2 3 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0003C14900000015

>  <PUBCHEM_MMFF94_ENERGY>
19.903

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.499

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337956800199262339
11715629 250 18126008401762413403
12500047 106 18336830899944448270
12596602 18 13984962683997390741
12654215 9 18411985762656051290
12932764 1 18126304144467792795
13134695 92 18202003188257518046
13294875 104 18260818281119534890
13922767 16 18411418410340338410
14252887 29 9151167679858751983
17041 50 18341344318120265118
17802600 8 18337670819833454525
18186145 218 18341058453982149763
192875 21 17846500292397627185
20233049 118 18334298626139589894
20621476 13 18341603876032384521
20645477 70 17988651787061095895
212847 35 17968377840716899831
21524375 3 17053024798757225928
22289505 5 18193272996970926479
22892500 29 18343016692316832380
23503958 25 18117292534645161697
23557571 272 18191306181301645699
3060560 45 18130506323227182990
58051976 378 11239990153139030843
8050 44 18127130998860277337

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.16
2.35
1.16
10.99
0.73
0.03
2.61
1.48
-1.06
-0.51
-0.24
0.39
1.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
527.593

>  <PUBCHEM_SHAPE_VOLUME>
171.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
