5373773
 OpenBabel05082101313D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -3.9140    1.3348   -0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -0.7841    0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    0.8129    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -2.3059   -0.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    0.0046   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   -0.7468    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.7101    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733    2.0293    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -1.5052    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    0.5965   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    0.3130    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -1.2444    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627   -0.9937    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    1.1081   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9777    2.0826    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -0.7536   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -1.3943   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    2.1564   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4888   -0.0234   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573   -0.4327   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -1.7766    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -0.3313    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    1.6499    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    3.0522    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   -2.5265    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    1.2562   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -2.1170    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.6177    0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    2.1318   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569    1.1434    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688    2.3075   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933    2.8588    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    0.0924   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635    2.3882   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    2.2676   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    2.8668    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5373773

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 -0.15
11 0.08
12 -0.18
13 -0.15
14 -0.15
16 -0.14
17 0.71
18 0.28
2 -0.43
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
33 0.15
4 -0.57
5 0.28
6 0.28
7 0.03
8 0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
1 4 acceptor
6 7 9 10 11 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051FF4D00000055

>  <PUBCHEM_MMFF94_ENERGY>
67.0822

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18202272620167081552
12107183 9 18120929508245491082
12236239 1 18411136952707027250
12596602 18 17822294561503679113
13073987 5 18261391186949657314
13103583 49 12685670858706529821
13167372 99 18409446977807931480
13785724 45 17832983854736256850
14123255 352 18412545396915942413
15188451 53 15358276978097322553
15196674 1 18409448072412506185
15501527 16 18411704270805634481
15519825 34 16588889982965835529
15778101 99 18410296925469783558
15880784 105 11241978065908988581
17834072 32 18413108351132591605
18222031 100 11527951145184936138
20281389 69 18114461176128985405
20621476 21 12035994743521626384
20621476 66 18270685264529607009
20645477 56 17988930011011404659
21065198 48 18334852826997131827
212847 35 18342734083574198794
21304253 335 18333736849044868652
21421861 104 17823405021182460114
21426921 1 18270960284160006743
23402655 69 18411980278204509702
23559900 14 17916865699629107038
25122255 55 8069758420144526560
268830 7 18113886170265609282
270888 7 18410293605455120281
2838139 119 18265043653298207077
300161 21 18272927258937892170
351380 3 8862932875796523369
4259306 186 9727338118443469609
5104073 3 18040711485330288690
543358 83 18409165494220070162
59682541 35 18262252058427781129
6327066 14 18339357458318759597
633830 44 18334290959776622974
636775 72 18051692446003541272
7062679 6 18410015454941339460
90127 26 18335713718874022738

>  <PUBCHEM_SHAPE_MULTIPOLES>
346.95
14.52
2.32
0.82
1.06
0.6
0.02
10.38
-0.69
0.97
0.09
0.36
-0.11
-1.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
703.737

>  <PUBCHEM_SHAPE_VOLUME>
202.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
