20230433
  -OEChem-04162415303D

 30 31  0     0  0  0  0  0  0999 V2000
    1.3484    1.9232    0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -2.7120   -0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    3.6670    0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    0.1700   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -0.7852   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -0.3540   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    1.4980   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -1.3262    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.5423    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -1.7179   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    2.4541    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    2.1529   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -2.2697    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    0.1307    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -2.1488   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.2243    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410   -0.2657   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -1.5709   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8517   -1.8597    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709   -0.5064    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    2.9027    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    1.4632   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    2.6546   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -1.7577   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -2.6504    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -3.1264   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    0.8573    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -3.2057   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418   -1.5602    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -3.5790   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20230433

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.08
11 0.71
12 0.14
14 -0.15
15 -0.15
16 -0.15
2 -0.53
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.45
4 -0.17
5 0.14
6 0.03
7 -0.12
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 donor
1 3 acceptor
6 1 4 6 7 9 11 rings
6 6 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0134B12100000001

> <PUBCHEM_MMFF94_ENERGY>
48.4437

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.397

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18335702792503569490
10967382 1 18050566540771855238
11578080 2 17058054910093928689
12382932 28 18268146465856860762
12553582 1 18339922739532087134
13140716 1 18339919325270191000
13380535 76 17907569238199389374
14251717 144 18051408771517609111
14790565 3 17832721436228718789
16945 1 18123180462029168156
193761 8 18410572885677142948
19591789 44 17327748803874351108
20588541 1 18124312701212949980
20645476 183 17181685891016272086
20645477 70 17975121356463956631
21501502 16 18335708212646386026
2334 1 18411415133206334540
23419403 2 17826482712466979847
23559900 14 17407679511881797606
2748010 2 18340757191727161500
33824 294 17760929945610768363
54173680 148 18193839241095925458
58807428 26 16825860769703824890
7364860 26 18051416467544543875
81228 2 18194394494393982473
8809292 202 18120938295864427794
9709674 26 18054222120824573630

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
4.61
3.73
0.69
0.46
1.76
-0.01
-2.93
-0.58
1.53
-0.13
0.15
-0.11
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.799

> <PUBCHEM_SHAPE_VOLUME>
172.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$