45257822
  -OEChem-05132411343D

 43 45  0     0  0  0  0  0  0999 V2000
    1.2096   -2.3314   -1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    2.5043    0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -0.7081   -1.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -0.2300   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622    0.9926   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -0.8301   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    0.4301    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -1.2157   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    1.3960    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    1.9791    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -0.8702   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -1.7414   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    0.7852    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    2.2440   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341   -1.3858    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417   -0.1235    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.5250    0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654   -0.6869    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466   -1.3773   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717   -1.1939    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622   -1.5389   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736    1.4730   -2.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328    3.2724   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822   -0.3184    3.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -1.3072   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    2.5613    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346   -2.7325   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.7639    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -2.0936    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -0.1779    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251    0.1539    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -1.6526   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240   -1.3269    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231   -1.9343   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    2.2326   -2.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.0613   -2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    0.8280   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157    2.7973   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7818    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    4.0319   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6241   -0.1364    3.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    0.6012    3.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -1.1239    3.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45257822

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 -0.15
11 0.1
12 -0.15
13 -0.15
14 -0.28
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.14
23 0.14
24 0.14
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.11
5 0.01
6 0.09
7 0.09
8 0.47
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 14 22 23 hydrophobe
6 11 17 18 19 20 21 rings
6 4 5 6 7 8 9 rings
6 6 7 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
26

> <PUBCHEM_CONFORMER_ID>
02B2945E00000001

> <PUBCHEM_MMFF94_ENERGY>
105.8348

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18186237342313621338
10675989 125 16754923569853089860
11796584 16 16732979842633115682
12107183 9 16984647991186321610
12236239 1 17489587913268741543
12363563 72 17895202146569837083
12403814 3 18342735226093768351
12553582 1 18264507202707322671
12633257 1 18059871557649293737
12714826 92 18334867069234863716
13140716 1 18124591144349191398
13224815 77 18409729547774260964
13544653 18 18261113001743341071
13965767 371 17483998945688781755
14341114 328 16988576744016606139
14790565 3 17472699603429145452
15163728 17 12894254819759849043
15209294 21 17275392001284604362
17357779 13 18261943128943609853
17980427 23 16773524330440303417
1813 80 18262815037074076349
20600515 1 17023736957072647029
20642791 268 17703805720441980568
20739085 24 18267875045499206396
21049683 118 17611157405085537945
21267235 1 18342175562576467910
21304303 282 16881006973222194229
22182313 1 18129383705138902582
23175994 123 17749391516080327357
23184049 59 18271810180303109910
23559900 14 16371001966215948502
2748010 2 18199737077850244388
312423 11 17677063390484422236
3380486 145 18342463625647908401
350125 39 18341046402235800044
3633792 109 17917990534974358487
4921388 177 17458626657614424340
5104073 3 18267852918592063064
57527295 17 17825071936729483527
81228 2 17967537822792686877
9709674 26 18055064368321876588

> <PUBCHEM_SHAPE_MULTIPOLES>
477.19
9.59
2.71
1.72
5.35
2.02
0.75
-4.65
3.18
-1.2
-0.69
-2.04
-0.14
1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1049.976

> <PUBCHEM_SHAPE_VOLUME>
256.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$