12051810
  -OEChem-04162413393D

 37 38  0     0  0  0  0  0  0999 V2000
   -0.1800   -2.3813   -0.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    2.6107    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -2.1435   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    1.4443   -1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -0.4084   -0.0249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    2.2656    0.2135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -0.0735    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -0.9724   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    1.1738    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    0.3274    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -1.2324   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070    1.4641    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -0.7401    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -2.0453   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    0.5590    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -1.0281    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216   -1.8122   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -0.5119   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283    2.3282   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    3.6315   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475   -2.4556   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.0026   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -1.6256    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    0.0847    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -3.0691   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    1.5643    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    3.1339    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366   -1.2551    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -0.1561    0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   -2.6455   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8776   -0.3315   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    3.6223   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    3.7713    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    4.4598   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -3.3172   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419   -2.7165    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -1.6133   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  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
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12051810

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
18
16
2
23
26
12
8
9
14
25
24
19
5
3
11
21
4
22
17
6
7
10
15
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.09
11 0.47
12 0.47
13 0.37
14 -0.15
15 -0.15
16 0.28
17 -0.15
18 -0.15
19 0.57
2 -0.57
20 0.06
21 0.28
22 0.4
25 0.15
26 0.15
27 0.37
3 -0.56
30 0.15
31 0.15
4 -0.57
5 -0.87
6 -0.54
7 0.11
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
6 7 8 9 10 11 12 rings
6 8 10 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
19

> <PUBCHEM_CONFORMER_ID>
00B7E56200000001

> <PUBCHEM_MMFF94_ENERGY>
80.5506

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.695

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341325669746747247
10411042 1 18410856529633424054
10967382 1 18194401319397579129
10989021 7 18409164424129557225
1100329 8 18268434529614714057
11578080 2 17531788208872175388
11680986 33 18189059857159611219
12236239 1 17749958748069222158
12553582 1 18262507092346282778
13140716 1 18410580608645097721
138480 1 18410292523413401536
14178342 30 17914627059404819113
14790565 3 16900752909124565072
14955137 171 18049185300891172008
15042514 8 18049718512886771786
15196674 1 18338233881856841699
15442244 35 18410573985177876961
15536298 74 18339640156427076480
16945 1 18339647733361153813
17492 89 18338797943648493979
17804303 29 18343017753084259083
1813 80 18113891633701165738
18186145 218 17531237396601657715
19591789 44 18338517551266876751
20559304 39 18337668719525881624
20600515 1 18057046796667516680
20645477 70 18263073469878615887
20739085 24 18190201095133646273
21029758 27 18261680268017516974
21033648 29 17559370510237423698
21267235 1 18410017624432742683
21501502 16 18411420656819211281
221490 88 18262806283946791443
2297311 6 18269844108296336614
2334 1 18195243541220354913
23366157 5 18041558160791783772
23402539 116 18270391681586226367
23463225 33 18409726309400568065
23557571 272 18057327189185595582
23559900 14 18412255142809723160
2748010 2 18267301118152292725
312423 11 18335996332201286801
335352 9 18339079281649663213
34934 24 17981886655234586285
350125 39 18409168800991934317
4409770 3 17394154444373796100
5104073 3 18337677524746844419
59755656 215 18266463286050279636
7364860 26 18339078310849988368
9709674 26 18335702809646560923
9981440 41 17688025736119808208

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
8.8
3.59
0.76
0.99
1.88
0.06
-5.74
-0.38
3.43
-0.34
0.43
-0.05
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.385

> <PUBCHEM_SHAPE_VOLUME>
218.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$