20230407
  -OEChem-05042413273D

 33 34  0     0  0  0  0  0  0999 V2000
    0.5134    2.0416    0.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    3.1051    0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698   -0.0701   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -0.3734   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386   -1.6956   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720    0.7628    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -0.3470   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -2.5021    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    0.8624    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406    0.8616    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    2.0576    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.4782   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -3.8225    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.9740    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    1.1671   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -1.3846   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -0.1584   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -1.5238   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -2.2716   -1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -2.7112    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -1.9429    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073   -0.0707    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876    1.6226    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -2.4654   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -3.6572   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -4.3958    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -4.4296   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012    1.9364    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235    2.1335   -1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    1.2127   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    0.4032   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -2.2819   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   -0.9522   -0.2001 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 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20230407

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.08
11 0.71
12 -0.15
14 -0.15
16 -0.15
17 0.08
2 -0.57
24 0.15
28 0.15
3 -0.53
32 0.15
33 0.45
4 -0.17
5 0.14
6 -0.12
7 0.03
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 3 donor
6 1 4 6 7 10 11 rings
6 7 10 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0134B10700000001

> <PUBCHEM_MMFF94_ENERGY>
42.0113

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18340206276256116814
11578080 2 16555637555648843499
11680986 33 18126837420608126321
12730499 353 17899968341168170141
13140716 1 18269275823339256712
13380535 76 18341610365474130918
13538477 17 18261385637951760658
13583140 156 17023189301102244640
14115302 16 18334019388666943028
15042514 8 18410015441887716947
16945 1 18339933631742924100
193761 8 18123469642256601833
19591789 44 17978518537570394899
20510252 161 18057323885949706232
20588541 1 18342177739138183516
20645476 183 17968093088658893895
21339142 51 18410009965840921981
21501502 16 18191596456259968686
22182313 1 18054780960415138664
2334 1 18052535761923872328
23402539 116 18270669875213100325
23419403 2 17469008491290855407
23557571 272 18341623645760930206
23559900 14 18413105049041199778
2748010 2 18126839632384271820
3071541 236 18335412435465704531
3084891 72 18339632331265785855
3091708 16 8841397844964494867
3312278 4 18409731781088832250
352729 6 18412548695266358958
43471831 8 17905046945972698243
5104073 3 18341609361184721570
54173680 148 18410577318088498290
57005193 9 18337099069454971078
58779409 54 18337943593016753479
58807428 26 17836085567861657152
81228 2 18412546500474591881
8809292 202 18410012147721354978
9709674 26 18271811177189196982

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
5.98
3.48
0.8
4.19
1.68
0.08
0.54
0.74
-3.61
-0.78
-0.43
0
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
703.298

> <PUBCHEM_SHAPE_VOLUME>
186.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$