246929
 OpenBabel05082101313D

 32 32  0  0  1  0  0  0  0  0999 V2000
    2.5370   -0.6795   -0.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    2.6203   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -1.6569    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.7605   -0.2346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4373    0.9663    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696    0.3880    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    1.8316   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -0.6707   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   -0.0550    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820    0.3131   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    1.8654    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -0.5885    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   -0.2204   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -1.9652   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109   -0.6711   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -2.2378    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    0.9237   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    2.0392    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    0.5286    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041    0.0073    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    0.6860   -1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561    2.5593    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    2.2142    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    0.8783    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -0.9384    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -0.2756   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -2.7569   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -1.9280   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694   -1.0840   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103   -3.1914    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733   -1.4412    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -2.2691    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  6  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
246929

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 0.06
12 -0.15
13 -0.15
14 0.28
15 -0.15
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
29 0.15
3 -0.57
4 0.12
5 0.14
6 -0.14
7 0.45
8 0.66
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 anion
6 6 9 10 12 13 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0003C4910000001D

>  <PUBCHEM_MMFF94_ENERGY>
36.0803

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16009616614718655382
11680986 33 18339364175204329810
11806522 49 18343580729192423922
12363563 72 18263649459337027546
12553582 1 18270128893980675998
12707595 3 18261959552703734274
12932764 1 17703518778409998537
13296908 3 18259704519153792713
14181834 199 18343015610370202108
15219456 202 18186801417838279949
15375462 189 17631738291387659609
15502722 9 18335425719926184172
16945 1 18197781205098536465
1813 80 18058182626332617254
18186145 218 18040710355943747561
19422 9 17989495142960829447
19786989 88 18043815509529285157
20361792 2 18339924792610447918
204376 136 17980475981895680296
20559304 39 17489314083053924488
20645477 70 18411411822155886231
20671657 1 18271249438300287412
20671657 53 18335701581322544970
21041028 32 18271534082641466744
21730867 7 18334579091672482949
22112679 90 17275109427065154737
2255824 54 18340495542456522390
232386 152 16845568712594209079
23402539 116 18196372520556029926
23419403 2 15292329218970375498
23526113 38 17677348138220918242
23532345 88 18411136952385254541
23557571 272 17096090328523423257
23559900 14 17095243622332700086
23598291 2 17988379086802647973
3286 77 18334298651856789287
458136 41 18120390996682136356
474 4 17485639674229728097
581208 293 18339642364235503789
6049 1 17967253096335751045
7364860 26 18202001057927332808
7615 1 17775290460711723513
77492 1 17632303401688622417
81228 2 17547581379308461064
81539 233 18115871978602182196
88987 49 15719387378182941001

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
7.33
2.31
1.25
2.99
0.39
-0.06
-3.43
-0.27
-3.67
0.01
0.52
0.15
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
633.443

>  <PUBCHEM_SHAPE_VOLUME>
180.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
