121477750
  -OEChem-08092309103D

 55 60  0     1  0  0  0  0  0999 V2000
   -3.0764   -0.2674   -2.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -2.1717    0.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    2.6892   -1.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419    3.9316   -0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -1.8905   -0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    3.2550    0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -2.5468   -0.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438   -1.7224    0.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -1.4243   -0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667   -1.0415   -1.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9723    0.4816   -0.9802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1549   -1.9151   -0.4907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6535   -1.6367   -0.9848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5122    0.9068   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    1.3517   -0.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4782   -0.0815   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387   -2.7202   -2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    2.2399   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    0.2968   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693   -1.8548    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    1.2647    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    1.6400   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985    2.6044   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866   -0.7061   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    2.0788   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -1.5414    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -0.2683   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510    0.9304    2.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    1.0762   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -0.9009    3.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653    0.2720    3.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.2149   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973    1.4792    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296   -0.8120    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0221    0.5333    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678   -2.3149    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -2.9440   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -0.8957   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1022    0.9945   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -2.1094   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985   -3.5858   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250   -2.3643   -3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -3.0962   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    3.0364   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -2.5319    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8168    3.1818   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    4.0854    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -1.3792    4.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    0.7367    4.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    2.5225    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0465    0.8539    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395   -2.7299   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8831   -3.0264    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065   -2.8541    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019   -1.5509    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 45  1  0  0  0  0
  3 15  1  0  0  0  0
  3 46  1  0  0  0  0
  4 23  1  0  0  0  0
  4 47  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 32  1  0  0  0  0
  7 52  1  0  0  0  0
  8 34  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 21  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 23  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 26  3  0  0  0  0
 21 28  3  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 50  1  0  0  0  0
 34 35  1  0  0  0  0
 35 51  1  0  0  0  0
 36 53  1  0  0  0  0
 36 54  1  0  0  0  0
 36 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121477750

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.3
10 -0.04
11 0.09
12 0.66
13 0.38
14 -0.03
15 0.57
16 0.1
18 -0.15
19 0.09
2 -0.68
20 -0.2
21 -0.2
22 0.09
23 0.08
24 0.4
25 0.4
26 -0.06
27 0.09
28 -0.06
29 0.09
3 -0.68
30 -0.09
31 -0.09
32 0.08
33 -0.15
34 0.08
35 -0.15
36 0.28
4 -0.53
40 0.4
44 0.15
45 0.4
46 0.4
47 0.45
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.45
6 -0.57
7 -0.53
8 -0.36
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 cation
1 9 donor
6 14 16 18 19 22 23 rings
6 19 22 24 25 27 29 rings
6 27 29 32 33 34 35 rings
7 1 9 10 11 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
56

> <PUBCHEM_CONFORMER_ID>
073D9A7600000001

> <PUBCHEM_MMFF94_ENERGY>
141.235

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.251

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17484496177715514294
10675989 125 16461350644641726604
1100329 8 16751840538883665668
11135609 12 17749682898903583537
11578080 2 13613427826072358689
12166972 35 18059570368493145402
12422481 6 18130519522246452978
12655364 131 17558551305181628383
12788726 201 18120082884550553328
13140716 1 18412268354171680820
13782708 43 17749105625540243738
14068700 675 17559946796444184767
14790565 3 17689438604773415508
15196674 1 18412256251312387788
15361156 5 18260555506694220484
15799311 1 18336842982109114172
16114785 44 17486212210682048881
17349148 13 17917433189014027703
23522609 53 18196117554334137956
23559900 14 18265880518674441533
335352 9 18339917121820353092
3380486 145 18339934718601706725
3383291 50 18041273374517121283
392239 28 18411703149803306978
4015057 19 18262791986137949453
4073 2 17967534567412879906
460360 51 18339658809475402549
508706 21 17822289102172736993
5104073 3 18272927241763194328
70251023 43 17977375363658509039
9849439 229 15407277636837968083

> <PUBCHEM_SHAPE_MULTIPOLES>
688.93
14.08
3.45
2.02
19.02
1.4
1.89
-7.35
2.16
0.42
-0.47
-4.18
-0.79
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1559.317

> <PUBCHEM_SHAPE_VOLUME>
353.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
