6134
 OpenBabel05082101303D

 45 46  0  0  1  0  0  0  0  0999 V2000
    0.0591    0.1304    0.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -0.3226    1.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -0.4100   -1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    1.2872    1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -2.9608    0.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -0.0673   -1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    0.2036   -0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    2.2642   -1.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742    0.7105   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -2.5461   -0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    2.4505    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -0.0194    0.8791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9021    1.3639    0.9868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9447   -0.8652    0.8335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0351   -1.0009   -0.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4755   -1.7720   -0.2849 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5876   -1.0989   -1.0917 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6454   -0.5190   -0.1493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3543    1.8900   -0.3792 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0512    0.3518    0.9647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1334    0.8384   -1.1741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2044   -1.6804    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    1.7721    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -0.4170    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    2.0604    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -1.5323    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -1.8153   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -2.0634   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -1.8170   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -1.3645    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    0.4689    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    2.7800   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996    1.1895   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509   -0.9746    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -2.2745    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    2.3159    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    1.7953   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    2.1806    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -2.7077    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.4749   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972    0.5137   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357    2.9503   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176    0.4471   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.0050   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    2.5043    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  1  0  0  0
 13 19  1  0  0  0  0
 13 25  1  1  0  0  0
 14 16  1  0  0  0  0
 14 26  1  1  0  0  0
 15 22  1  0  0  0  0
 15 27  1  6  0  0  0
 16 17  1  0  0  0  0
 16 28  1  6  0  0  0
 17 18  1  0  0  0  0
 17 29  1  6  0  0  0
 18 20  1  0  0  0  0
 18 30  1  1  0  0  0
 19 21  1  0  0  0  0
 19 32  1  1  0  0  0
 20 23  1  0  0  0  0
 20 31  1  1  0  0  0
 21 33  1  6  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6134

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.56
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 2 14 16 17 18 20 rings
6 3 12 13 15 19 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000017F600000015

>  <PUBCHEM_MMFF94_ENERGY>
76.7196

>  <PUBCHEM_FEATURE_SELFOVERLAP>
106.711

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261388966224510372
10646746 165 18334007294387112308
121448 382 18187364358780163802
12173636 292 18196098746513255033
12553582 1 17621045257156002314
12596599 1 18341623610984414568
12633257 1 18337386037631836048
128620 24 18341047522731114662
128993 33 18130514045593483792
13224815 77 18410012151889591937
14223421 5 18410853265410702491
14787075 74 17981600786321799823
16945 1 18337671888900444929
17349148 13 14851598899512822075
17357779 13 18198604718355118031
18186145 218 18342464733648847704
18981168 100 16806183033271018208
19862831 5 17131829837413341640
20449540 30 18412261774592786025
21524375 3 18269269244061061576
23227448 37 18335412478837624117
23402539 116 17749392572341861678
23557571 272 18334858363389032003
23559900 14 18339912710978525810
2838139 119 17315098730003840556
474 4 18411135866064652536
6287921 2 18267605648086479364
74978 22 18268146461620026187
9709674 26 18341325587757376903

>  <PUBCHEM_SHAPE_MULTIPOLES>
408.77
7.89
2.54
1.43
0.57
0.35
0.03
-0.6
1.06
-0.27
-0.03
-0.15
-0.25
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
838.351

>  <PUBCHEM_SHAPE_VOLUME>
229.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
