2263521
  -OEChem-05132412023D

 37 39  0     0  0  0  0  0  0999 V2000
   -1.2619   -3.3701    0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074   -2.9316    0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -2.5764    0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603   -0.2131    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -1.3225    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -1.1935    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780    1.9029   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.3091   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    0.3225    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    1.3672   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395    1.3806    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -0.1222   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.5633    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491    3.0348   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.1868   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    0.8887   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    0.9012   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046   -0.2873   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    2.0531    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989   -0.2992   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025    2.0411    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5977    0.8649    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -0.1008   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -0.0769    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428    1.7645   -2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    1.7884    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    0.8651   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7254    3.6766    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011    3.6675   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738    2.6502   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -1.1298    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    1.8826   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -1.2107   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    2.9769    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413   -1.2131   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4469    2.9474    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834    0.8559    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2263521

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.09
10 -0.15
11 -0.15
12 -0.15
13 0.71
14 0.14
15 -0.15
16 0.03
17 -0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.51
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.09
5 0.35
6 0.03
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
5 1 3 5 6 13 rings
6 16 18 19 20 21 22 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
002289E100000001

> <PUBCHEM_MMFF94_ENERGY>
79.775

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410573947120231563
10411042 1 17689717884679043755
105312 117 18409730668433794607
10835480 77 18271519918841806624
11089746 13 17489866060141598624
11405975 8 18337670931903440176
12107183 9 18263353721201097946
12293681 160 17917428679620315785
12390115 104 18411146848158579383
12403259 118 17749402485300499797
12422481 6 17312822641384977636
13073987 5 18335980991042654146
13540713 5 18265874918370000655
14713325 29 18263648518834369499
14790565 3 18267870466968824664
14950920 106 14851896875717292261
15042514 8 17903924705363070579
15183329 4 18342175545011255912
17093844 174 18339640148649356552
17844677 252 18193844962514479704
18608769 82 18341333396709462995
19784866 34 18411699846867818267
20281389 69 18335701663217385864
20621476 66 18410578379093418724
20715895 44 18412545379978939208
21236236 1 18339922726916009191
21279426 13 18271535221530285238
21421861 104 17822838798732776738
21756936 100 18342736330163925663
22950370 63 8718827604404112284
23402539 116 18201999936846260868
23559900 14 18273218625667085408
270888 7 18339078173548730569
2838139 119 18343298150151038797
293599 30 18409167697110979520
314194 84 8430301442286676944
350125 39 18339081605216654531
4073 2 18188775084724261634
4214541 1 18339080518526293594
474 4 18268144250371316659
5104073 3 18186236221300770818
5283173 99 18341893047711191696
5385378 56 18263084314375379555
56616090 46 18410862049056659966
59124914 9 18411135801365765208
59755656 215 18340493253681961604
59755656 520 18411695491866166439
6327066 14 18335978697377293221
6328613 192 18337115670052995564
7226269 152 18202568371473036496
7288768 16 18113904819324501019
77188 2 17257092000736357703
9981440 41 18335145289064493707

> <PUBCHEM_SHAPE_MULTIPOLES>
436.03
15.66
3.27
0.9
13.76
1.8
0.02
-14.34
0.21
-2.5
-0.2
-1.01
-0.24
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.343

> <PUBCHEM_SHAPE_VOLUME>
238.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$