155213652
  -OEChem-04242409533D

 80 86  0     0  0  0  0  0  0999 V2000
   -5.1761   -1.3592    1.5597 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389    3.7863    0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    2.0502   -0.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -2.4457    0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3352   -1.6421    2.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -4.6341    0.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -3.3288    0.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524   -2.2024   -0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    1.3754    0.6583 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045    2.3096    1.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -0.4126    0.2041 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    1.8618    0.1515 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378    3.7278   -0.1871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7108   -0.6230    1.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3205   -0.6019   -0.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6978    0.5069    1.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -6.9776   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -7.6448   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -7.6563   -1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -5.4570   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -4.6326   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306   -3.3341   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    2.7105    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    0.4021    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    3.2708    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    0.9997    1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999   -0.8164   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    0.9202    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980    2.6859    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    0.0468   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696    1.6979    1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706    1.3881   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005    0.8361   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    1.6202    2.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.1812    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6077    2.3879   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -0.1035    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    0.6807    2.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1478    4.8372   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5845    0.0609    1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5007    0.0714   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3878    0.2715   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    5.3115   -1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5753    0.9805   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -0.2417   -2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4416    1.1761   -2.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9328   -0.0461   -3.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1204    0.6629   -3.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1271    5.7042   -2.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443   -7.4911    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -7.0230   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783   -8.5747   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6146   -8.5939   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -7.0442   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407   -4.9326   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -4.8942    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    3.4301    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    2.6363   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560    0.0887   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -0.4930    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0248   -2.3826   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    3.4881    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    4.2123    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    0.2961    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.1595    2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8471   -0.3101   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720    0.8890   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067    2.2876    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -0.7585   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    0.6412    3.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    3.9408    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4266    0.2556    2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1560    4.5249   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    5.6295    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8506    1.3915   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1493   -0.7986   -2.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3663    1.7282   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6831   -0.4455   -4.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7949    0.8152   -4.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    6.0522   -3.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 29  2  0  0  0  0
  3 36  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 56  1  0  0  0  0
  7 22  2  0  0  0  0
  8 22  1  0  0  0  0
  8 27  1  0  0  0  0
  8 61  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 28  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 29  1  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 28  2  0  0  0  0
 12 32  1  0  0  0  0
 13 36  1  0  0  0  0
 13 39  1  0  0  0  0
 13 71  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  2  0  0  0  0
 16 40  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 26  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 66  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 67  1  0  0  0  0
 34 38  2  0  0  0  0
 34 68  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
 39 43  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 40 72  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 43 49  3  0  0  0  0
 44 46  1  0  0  0  0
 44 75  1  0  0  0  0
 45 47  2  0  0  0  0
 45 76  1  0  0  0  0
 46 48  2  0  0  0  0
 46 77  1  0  0  0  0
 47 48  1  0  0  0  0
 47 78  1  0  0  0  0
 48 79  1  0  0  0  0
 49 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213652

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
21
26
43
22
33
16
42
12
4
39
24
38
30
31
34
27
19
20
32
41
13
9
25
10
29
36
35
37
28
40
18
3
6
2
15
23
11
17
8
14
1
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
70
1 1.29
10 -0.66
11 -0.62
12 -0.62
13 -0.73
14 0.58
15 -0.71
16 -0.57
17 -0.01
18 -0.2
19 -0.2
2 -0.57
20 -0.24
21 -0.15
22 0.37
23 0.37
24 0.37
25 0.3
26 0.3
27 0.41
28 0.72
29 0.54
3 -0.57
30 -0.15
31 0.09
32 0.4
33 -0.15
34 -0.15
35 -0.01
36 0.54
37 -0.15
38 -0.15
39 0.5
4 -0.65
40 0.04
41 0.46
42 0.05
43 -0.2
44 -0.15
45 -0.15
46 -0.15
47 -0.15
48 -0.15
49 -0.18
5 -0.65
50 0.1
51 0.1
52 0.1
53 0.1
54 0.1
55 0.15
56 0.27
6 0.3
61 0.4
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.71
70 0.15
71 0.37
72 0.15
75 0.15
76 0.15
77 0.15
78 0.15
79 0.15
8 -0.58
80 0.18
9 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 13 donor
1 16 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 49 hydrophobe
1 5 acceptor
1 6 donor
1 8 donor
3 15 16 41 cation
3 7 8 22 cation
4 9 11 12 28 cation
5 14 15 16 40 41 rings
5 6 7 20 21 22 rings
6 11 12 27 28 30 32 rings
6 31 33 34 35 37 38 rings
6 42 44 45 46 47 48 rings
6 9 10 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <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>
09405F5400000007

> <PUBCHEM_MMFF94_ENERGY>
139.6658

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.368

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 47 10447663399662407196
11331860 1 18052263078957194482
11409948 41 18271237236636192831
11456790 92 8430051831719938244
117089 54 18124607375142035778
12559416 138 18056476154343610614
13553644 42 18114742634474973619
15461852 350 15841560699757960625
18365409 1 17905624542714113172
19301676 85 18338520729965442627
20105231 36 14476701706279791188
4516262 110 18410574024191363230
45270241 37 18409174307509149828
6201320 221 18200022933662513559
9831232 110 18336273426337820339

> <PUBCHEM_SHAPE_MULTIPOLES>
933.98
39.53
10
2.51
87.85
21.24
-1.27
-18.12
-31.82
-44.27
-6.1
7.91
-1.3
-1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
2019.898

> <PUBCHEM_SHAPE_VOLUME>
510.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
