62503858
  -OEChem-05032419423D

 38 39  0     0  0  0  0  0  0999 V2000
   -2.3662    2.2399    0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    1.6426   -0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979   -0.4213    0.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.2021   -2.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -0.2548    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    0.0239   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506   -0.3991    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    0.0518   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    0.4959   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    0.9100    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -1.3343   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -1.8063   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -0.2366    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279    0.2141   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    0.4378    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846   -0.9202    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -0.7275    2.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    0.0699    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -3.2586   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893    3.0706    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -1.1532    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503   -2.0421   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -0.3463    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387    0.4530   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737    1.0649    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -1.2761    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -0.6833    3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -1.7406    2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962   -0.0129    2.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    0.1962   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -3.4914   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -3.8714    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565   -3.5501    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    0.4091   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -0.0075   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137    4.0938    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    2.8048    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070    3.0803   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  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
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62503858

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
14
2
27
23
5
22
18
1
13
25
7
24
10
8
21
19
4
11
17
16
9
15
26
20
28
12
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.08
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 0.14
2 -0.57
20 0.28
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.55
30 0.15
34 0.4
35 0.4
4 -0.9
5 0.12
6 0.09
7 -0.14
8 0.1
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 5 7 8 13 14 18 rings
6 6 10 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03B9BBB20000000E

> <PUBCHEM_MMFF94_ENERGY>
94.8395

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18113054947953954495
10319926 262 18200578230120928762
10366900 7 17632852023383218035
10616163 171 18411140250910029919
11370993 144 16701758089281802371
12107183 9 17831573176694811650
12173636 292 18197216936943557389
12236239 1 17967251996702576358
12390115 104 17915473701071189817
12553582 1 18338234994027102715
12788726 201 18335423487102333771
13134695 92 15574709214642576838
13140716 1 18268152144521115811
13583140 156 17704060781696978478
14178342 30 18411981338718780839
14386348 63 17489874846821649406
15099037 37 18272931665178712279
15375462 189 17894627058732810712
15806764 133 17489872652357300576
16752209 62 18411130325756975807
17349148 13 17022894675288692392
17804303 29 18271806856441248689
18219364 16 16343694443920485882
19049666 15 17345765053250863591
200 152 17095234835008804494
20511986 3 17895180104434008405
20645477 70 15430309227047835762
21033648 29 16988832856968555032
21065201 7 18272937102744484846
22112679 90 18114184116056836837
2297311 6 18200887247994693439
23402539 116 18335978753027017830
23557571 272 18059864938920418260
23559900 14 18058458612446319758
23598288 3 17677886825477011149
2838139 119 14332584241770256651
474 4 17314804107789728196
573450 72 18334852801305975082
602551 16 18271805765409292234
603831 33 17894625972016524250
6049 1 17489587882923993080
633830 44 13470412231439406928
7495541 125 17845935242801257874
7615 1 18040435503252778180
77492 1 17894915118036791286

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
9.87
2.38
1.52
3.96
0.24
0.28
-0.93
0.59
-5.04
0.12
2.19
-0.14
-1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.628

> <PUBCHEM_SHAPE_VOLUME>
216.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$