81219
  -OEChem-04182420493D

 55 58  0     0  0  0  0  0  0999 V2000
    2.7276   -0.5476    0.8088 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    0.6168    0.8160 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    0.0583    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -0.1978   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    0.3234   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    1.1330    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -1.3062   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -1.0919    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    1.3011   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871    1.7179   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -1.9711    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -1.7246   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    1.9181    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    1.8255    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -1.2162   -1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712   -1.7579    2.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009    1.2024   -1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    3.0027    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -2.5504   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4771   -3.0310    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287    2.4406   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    3.1104    2.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997   -1.7957   -2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353   -3.0643    2.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6166    1.7250   -2.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    3.6990    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   -2.4628   -2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883   -3.7008    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7805    2.3441   -2.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -0.8070    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.9156    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820    0.6443   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -1.0816   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    1.2249   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -0.5066   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    1.2387   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328   -2.0504    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -1.2669   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3259    2.0033    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494    1.3854    3.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -0.6944   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -1.2804    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225    0.7192   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331    3.4640   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7804   -3.0694   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807   -3.5294   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9352    2.9223   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    3.6532    3.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -1.7239   -3.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -3.5864    3.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    1.6468   -3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    4.7001    1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   -2.9128   -2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -4.7186    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4940    2.7499   -2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 36  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  0  0  0  0
 12 20  1  0  0  0  0
 12 38  1  0  0  0  0
 13 21  1  0  0  0  0
 13 39  1  0  0  0  0
 14 22  2  0  0  0  0
 14 40  1  0  0  0  0
 15 23  2  0  0  0  0
 15 41  1  0  0  0  0
 16 24  2  0  0  0  0
 16 42  1  0  0  0  0
 17 25  2  0  0  0  0
 17 43  1  0  0  0  0
 18 26  2  0  0  0  0
 18 44  1  0  0  0  0
 19 27  2  0  0  0  0
 19 45  1  0  0  0  0
 20 28  2  0  0  0  0
 20 46  1  0  0  0  0
 21 29  2  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 28  1  0  0  0  0
 24 50  1  0  0  0  0
 25 29  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81219

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
52
14
53
62
56
28
17
48
66
33
19
69
9
11
41
59
24
27
30
42
61
60
43
2
22
13
10
46
49
64
8
58
39
47
57
3
20
67
6
12
4
37
25
68
51
29
31
54
34
55
23
18
50
21
45
15
32
35
63
38
44
65
26
7
36
16
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.2
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.2
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.17
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.17
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
6 0.01
7 0.01
8 0.01
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
6 6 10 14 18 22 26 rings
6 7 11 15 19 23 27 rings
6 8 12 16 20 24 28 rings
6 9 13 17 21 25 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00013D4300000001

> <PUBCHEM_MMFF94_ENERGY>
91.5242

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18050006898772330220
11545043 162 18408613551840937338
12342043 65 18194710213108644890
12633046 712 18199209316083915822
13540713 4 18410575123328379922
1361 87 18340497676923334830
14068700 686 18261957478324467707
14910302 57 18261395589449124527
15131766 46 17129301137354317809
15392192 29 17628944256427422750
19958102 18 18333724711741765399
22393880 68 18334013882429471434
23559900 14 18410854330863161952
25223398 141 18187660114686969238
32027 91 18340486647764323378
4015057 19 17988353802562428425
44062 13 18187657885777894151
4435113 14 18410568522096086333
508706 21 18040997379828333331
6086070 43 18341327791260566850
613672 6 17915469294419010662
6697151 62 18129371610727436662
6823239 73 18113623374339188820
9658208 31 18041274379449101873

> <PUBCHEM_SHAPE_MULTIPOLES>
604.51
17.35
4.86
2.66
0.55
0.14
-0.61
-0.68
-6.05
-0.45
1.34
0.1
0.11
9.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1257.007

> <PUBCHEM_SHAPE_VOLUME>
339.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$