643976
  -OEChem-06042102423D

 52 54  0     1  0  0  0  0  0999 V2000
    5.6846   -0.1430    1.6343 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    1.9804    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    0.4902   -2.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    2.2246   -1.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    0.9714    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104    0.8895    1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    4.4357   -0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762   -1.3657    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -0.6909    2.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728    0.3406    2.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.1960   -0.8204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972   -0.7673    0.8439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    2.3685   -0.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    2.6991    0.9424 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    0.9783   -0.8409 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0935    1.4770   -1.6930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3307    0.6578   -1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    1.7955   -0.8557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5176   -1.1884   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    1.0801   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -1.6433    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404    0.5849   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -2.1461   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    0.5022    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -3.5061   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965   -3.0113    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   -3.9393    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415    1.3728    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -4.4767   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -5.3859    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    3.2193    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    0.0718   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    2.3825   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    1.5811   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -0.0262   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    2.6282   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767    0.2168    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -0.2201   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.8560   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    1.5658    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -3.3417    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    0.8356   -3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    2.4081   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -3.9776   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -5.0073   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -5.2016   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -5.5539    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -5.9680   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -5.7741    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158    3.3635    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661   -2.1496    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -1.3256    3.2559 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
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 40  1  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  4 18  1  0  0  0  0
  4 43  1  0  0  0  0
  5 22  1  0  0  0  0
  6 28  2  0  0  0  0
  7 31  2  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  2  0  0  0  0
 13 20  2  0  0  0  0
 13 31  1  0  0  0  0
 14 28  1  0  0  0  0
 14 31  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 30  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643976

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.51
10 -0.7
11 -0.52
12 -0.63
13 -0.66
14 -0.49
15 0.28
16 0.28
17 0.37
18 0.28
19 0.1
2 -0.68
20 0.5
21 0.18
22 0.28
23 -0.15
24 0.45
25 -0.14
26 -0.15
27 -0.14
28 0.63
29 0.14
3 -0.68
30 0.14
31 0.84
39 0.15
4 -0.68
40 0.4
41 0.15
42 0.4
43 0.4
5 -0.55
50 0.37
51 0.5
52 0.5
6 -0.57
7 -0.57
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 acceptor
1 12 acceptor
1 13 donor
1 14 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
6 11 12 19 20 21 24 rings
6 13 14 20 24 28 31 rings
6 19 21 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0009D38800000001

> <PUBCHEM_MMFF94_ENERGY>
52.7334

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18340766061061533251
10305334 12 17386285385787862297
10319926 262 18271812345778750692
10928967 22 17531790387032595378
11049842 53 18047498650328535652
12422481 6 18115870694237817848
12633257 1 18341898523488811676
12788726 201 17904777913453116166
12925494 130 17834406614044678753
13004483 165 17908987952213575919
13140716 1 17836381702004782487
13726171 33 17840334390483644648
138480 1 17399537627744333343
15064986 96 18048874096224672131
15230672 131 18192456116500001630
15250474 111 18189332536739631598
15320294 125 18187640272211581976
15475509 8 11025795427736602161
15537594 2 17821730563825903462
15842332 3 17896895450269294868
16110190 28 18262510395956907114
16728300 4 17822287942832384401
17818456 19 18408042935560471988
19246450 95 18048017598621876192
19303781 99 16300328499522394858
19319366 153 16672210097238087159
20554085 129 18131349666484536569
21033648 29 18271532983214676376
212916 134 18201727236255432381
229767 44 18336823100647413632
23559900 14 17687482169638188189
255183 451 8068298221859438513
3117164 225 18410290294673404672
3886686 26 18338519629920778578
5171179 24 16823605671456249549
6371380 46 18126285230212218614
6679774 75 17897469231946263114
6691757 9 18341319046606275720
7064713 232 18413105078647398714
79837 15 18411145727288387131
9981440 41 18337397016053781689

> <PUBCHEM_SHAPE_MULTIPOLES>
569.07
11.68
5.95
1.96
20.13
6
-0.22
-5.24
-9.16
-7.78
0.78
2.64
-0.22
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1198.167

> <PUBCHEM_SHAPE_VOLUME>
321.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
