51397474
  -OEChem-04262401043D

 33 36  0     1  0  0  0  0  0999 V2000
    4.5439   -0.1999   -0.6897 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.9259   -0.0776    1.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840    0.8604   -0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -0.6198    0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    1.4423   -1.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171   -1.4163   -1.5304 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8261    0.5695   -0.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429   -0.0827    0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -1.8628   -0.2007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    1.5997    0.4297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275    0.6447   -0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754   -1.6668   -0.8416 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    0.3739   -0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2445    0.1261    1.2357 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9125    1.3462   -0.2062 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0388    0.7437    0.9182 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2167   -1.0126    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    0.3557    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -1.4207    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284   -0.7630   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4811   -0.5865   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124    1.6464    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724   -0.5289   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584    1.0231    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596    2.3476    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    1.5251    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -1.2097    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -1.9442    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    1.7291   -2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -2.0211    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831    2.6180    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2558   -1.5131   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -2.5866   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 22 31  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51397474

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
6
11
7
3
5
9
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.44
10 -0.57
11 -0.62
12 -0.9
13 0.28
14 0.28
15 0.28
16 0.54
17 0.28
18 0.11
19 0.04
2 -0.56
20 0.23
21 0.41
22 0.47
29 0.4
3 -0.55
30 0.15
31 0.15
32 0.4
33 0.4
4 -0.55
5 -0.68
6 -0.95
7 -0.95
8 0.05
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 12 cation
1 12 donor
1 2 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 10 11 22 cation
3 8 10 18 cation
3 8 9 19 cation
5 2 13 14 15 16 rings
5 8 9 18 19 20 rings
6 1 3 4 13 14 17 rings
6 10 11 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0310436200000001

> <PUBCHEM_MMFF94_ENERGY>
56.0047

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.75

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16487263153627791406
11471102 20 16805602564610298128
11796584 16 17917998234932919886
12011746 2 16773803589023744782
12236239 1 18113898247333668729
12403259 415 17703784830100730937
12788726 201 18339647724618823576
13288520 33 18202285814306569381
13533116 47 12535627163725371244
13583140 156 16702006591467131302
13760787 5 17167859734075821648
14251718 22 18343302591320945268
14294032 229 18268425730229343053
14386348 63 17275105041782245482
14573314 32 17989487390033137692
14787075 74 10663807581503524846
15183329 4 18335984185770068743
15788980 27 16486969592301840941
16752209 62 18340194259307141403
17349148 13 18343018904546801711
17804303 29 18343295985777243337
17834072 33 18333448759201102753
17870717 6 18059864956258198807
18186145 218 15574714681914171010
19784866 34 16732706077676153696
20612939 158 17095238108132599842
20681677 155 18334580143891887520
20871999 31 18410015450524728018
21033648 29 16056585517857409777
21065201 7 18130780136292772179
21150785 3 18041278863352826063
21267235 1 18410858806794188091
2215653 11 17560797697762576997
23175994 123 16845569829491545457
23402539 116 18272365365562367061
23402655 69 17821730541960676752
23557571 272 17632585920453552185
23559900 14 18060135470626440000
26918003 58 14045742638476134831
3004659 81 18338238159776644054
34797466 226 17845662572381403412
465052 167 15770062743962907676
474 4 17314514940131035724
59755656 215 18343859997046932031
7164475 11 17532643543377687700
9709674 26 18201433748445241811
9981440 41 17034451886484836624

> <PUBCHEM_SHAPE_MULTIPOLES>
396.48
11.53
1.63
1.26
1.05
0.11
-0.13
1.51
3.25
-1.3
0.24
1.35
0.1
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.796

> <PUBCHEM_SHAPE_VOLUME>
218.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$