6501
 OpenBabel05082101303D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -0.2679    1.8110    0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -0.3898   -0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096    1.5787    0.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.4387    0.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8676    0.8888   -0.5201 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5093    0.0837    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -0.2122    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    0.7614   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    0.1681   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -0.3330    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -0.1642   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -0.6653    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -0.5808   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -0.9962   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -2.3890    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843    1.0148   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -1.2973    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    0.1949    2.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -0.0596    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.4820   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118   -0.4006    2.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876   -0.0993   -2.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -0.9865    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604   -0.8388   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -0.4169    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850   -1.0517   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954   -2.8967    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -2.9883   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -2.3472    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  5  8  1  0  0  0  0
  5 16  1  6  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6501

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
8
26
75
36
43
15
37
74
63
85
62
49
1
77
44
30
45
84
47
23
6
10
7
17
13
39
87
70
83
76
53
86
14
42
89
20
71
34
3
27
4
56
57
80
11
31
69
72
58
28
40
5
24
61
16
22
90
60
51
38
19
78
21
82
32
65
55
18
88
54
92
29
79
91
33
41
67
35
9
50
52
59
48
64
2
66
46
68
12
73
81
25

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.3
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.28
16 0.1
2 -0.43
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 0.09
5 0.05
6 -0.03
7 0.09
8 0.72
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 6 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
000019650000004B

>  <PUBCHEM_MMFF94_ENERGY>
39.2874

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17822563902643662835
11086676 242 13973694931173646418
11471102 22 16056597668515146182
11543360 7 18335427876326671468
12119455 92 13623521381406432610
12251169 10 12967131622626428947
12892183 10 13901911150017451647
13296908 3 17489584549981969788
14252887 29 17060622209103683126
14576447 43 17822007640287039634
14993402 34 16732985293420938554
16945 1 18338231544593169205
17844478 74 16988560178295973000
18186145 218 13479132354636991172
18915474 69 18040997370901067702
19107657 162 18131632291858315495
19422 9 18259985972302252191
200 152 17240761774566138566
20279233 1 17132106910022356037
20281407 28 17418092100699585108
20871999 31 18334007281618222773
21061003 4 16559026103823309841
21069387 34 17749390317716321818
21634736 98 17969786473846581343
21639500 275 16298396776875126820
231179 274 12685089298216482118
23382010 3 16733264659146694313
23402539 116 17168142308743540652
23402655 69 16878218675852467902
23557571 272 18201147763679309832
23559900 14 18271238310514803146
25 1 14056994979976162408
26918003 58 16917065529774009258
3082319 5 17530963596356861279
4028521 119 12612742523920076127
568465 68 17346318253839941903
57096353 35 17530975686985172878
5902787 121 18341044198437126577
633830 44 15430316863098728476
69090 78 16008757908889979808
77492 1 17894912880300931124

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
7.59
1.55
1.33
0.46
0.32
0.11
3.27
-1.8
1.92
0.09
-0.74
0.09
-0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
607.541

>  <PUBCHEM_SHAPE_VOLUME>
166.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
