3084764
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -0.5143    0.5700   -0.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    2.2147   -0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -1.3063    1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -0.8514   -0.0666 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7487   -1.2997   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -0.1198   -0.7037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7632   -1.4698   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -0.9621    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    1.0327   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -0.2869    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    0.5587    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2858    1.0680    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    0.8520    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -1.0527    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -1.4199   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -2.2640   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    0.0052   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -2.5617   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -1.2250   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819   -1.4317   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921   -1.2702    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    0.8944   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    1.0745    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    0.7887    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    0.6560    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472    2.1595    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    1.2014   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    1.6673    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    0.5058    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  6  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3084764

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.45
13 0.06
2 -0.57
3 -0.57
4 0.28
6 0.12
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 6 anion
5 1 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
002F11DC0000004F

>  <PUBCHEM_MMFF94_ENERGY>
20.7986

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18113900446425437395
10219947 1 18411133632407066142
11086676 242 18114184107456372084
12138202 97 14404898141437581613
12251169 10 18335702784134855963
12382932 28 18343585122848963851
124424 183 17822283557638944223
12500047 106 17489866059281749102
12696612 119 18335706086780097029
12897270 3 10375877376442644767
12932764 1 17821730558977243215
13705890 14 12901543538021540874
13922767 16 18411136918405369477
14144814 61 18409448098414554887
15375462 189 17822285773646929346
16945 1 18334572460089945439
17041 49 18334014986441443761
17834069 15 18335412448482364581
20388701 513 18338231553204228908
20653091 64 18116712017964269662
21501502 16 18264211490161698749
21501925 9 18336542836809535511
22892500 29 16487249933275173962
23382010 3 10159400068473727770
23402539 116 18129931391148085303
23557571 272 16486978444535315263
2748010 2 17905893574199811493
94968 8 7853560293459916113

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.35
1.74
0.96
3.45
0.25
-0.09
1.73
-2.53
0.14
0.19
-0.31
-0.02
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
498.065

>  <PUBCHEM_SHAPE_VOLUME>
149.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
