70800352
  -OEChem-04192409233D

 49 52  0     1  0  0  0  0  0999 V2000
   -4.1984    2.6229   -0.5278 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -1.0066   -0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   -3.9376    0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -1.0679    2.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505    1.0723   -0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118    2.6088    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838    3.3582    0.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589    3.2199   -1.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -1.7233   -0.8622 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    0.4796   -0.5585 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796   -1.7876   -1.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    0.4221    0.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    1.4883    0.3691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    2.5079    1.2895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -2.9028    0.4910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0423   -2.1618   -0.7881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2602   -1.8388    1.2672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8677   -1.0016    0.1449 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3389    1.5736   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118    1.3514    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447    1.6441    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -3.6077    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    0.4346    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -0.5642   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -0.6234   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    0.4555   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -2.4246   -1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    1.4086    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -2.7720   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -2.2509    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568   -1.5030   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520    2.5120   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856    2.1295   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1988    0.3453   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507    0.8342    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    2.6194    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -4.3802    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -4.1212    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -2.9204    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420    0.4558    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204    0.9885    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146   -0.3234   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -4.5683   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -0.5966    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -3.3889   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    2.5099    1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    3.2787    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000    3.4291    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    4.3341    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 43  1  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
  5 23  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
 10 19  1  0  0  0  0
 10 26  1  0  0  0  0
 10 42  1  0  0  0  0
 11 25  1  0  0  0  0
 11 27  2  0  0  0  0
 12 24  2  0  0  0  0
 12 28  1  0  0  0  0
 13 26  1  0  0  0  0
 13 28  2  0  0  0  0
 14 28  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 23  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70800352

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.51
10 -0.67
11 -0.57
12 -0.57
13 -0.62
14 -0.9
15 0.28
16 0.54
17 0.28
18 0.28
19 0.07
2 -0.56
20 -0.2
21 -0.2
23 0.28
24 0.11
25 0.23
26 0.41
27 0.04
28 0.72
3 -0.68
32 0.1
33 0.1
34 0.1
35 0.1
36 0.1
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.15
46 0.4
47 0.4
48 0.5
49 0.5
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 cation
1 10 donor
1 14 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 9 11 27 cation
4 1 6 7 8 anion
4 12 13 14 28 cation
5 2 15 16 17 18 rings
5 9 11 24 25 27 rings
6 12 13 24 25 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
043853E000000001

> <PUBCHEM_MMFF94_ENERGY>
41.8354

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17834675998203245257
10906281 52 18272661112472783272
12107183 9 18188758437193853658
12403259 226 17696753633292301394
12422481 6 18186237321350572548
12597179 24 18412259502359965860
12633257 1 17834701639458566530
12788726 201 18191011495185413179
13140716 1 17912094050743912826
13402501 40 18342459261555103057
13540713 4 18199488639504096654
14466204 15 18341046419594582216
14713325 29 18338799043069749403
17980427 26 18121201100839986071
18608769 82 18341050805014550105
20775530 9 10054153118845646621
21033648 29 18262814985729686237
21279426 13 18271815588537107726
21401589 2 18410016511793256329
22182313 1 17987257649783499470
23559900 14 18127417757159218534
350125 39 17841159062410172058
508706 21 18198332043138441216
5895379 119 16832053232567205113
9981440 41 18408041814263122515

> <PUBCHEM_SHAPE_MULTIPOLES>
509.11
11.16
4.6
1.37
14.11
0.62
-0.12
-12.17
-0.04
-6.07
-0.07
-0.36
0.27
2.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1073.855

> <PUBCHEM_SHAPE_VOLUME>
289.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$