53310274
  -OEChem-06192423243D

 25 26  0     0  0  0  0  0  0999 V2000
   -4.7426   -1.3054   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059   -1.5110    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563    0.5929   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    0.7776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -0.3993    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -1.5195   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    0.8189   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -0.4388    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -0.7770   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    0.7774    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    2.0328   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    2.0024    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -0.3266    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513    0.0940   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4282   -0.8184   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -2.1266    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2185   -2.1264   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -1.4145    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    1.3327   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    2.9742   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145    2.9429    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    1.7019   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    1.1513   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -0.5012   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328   -1.8849   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  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 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53310274

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.12
11 -0.15
12 -0.15
13 0.62
14 -0.14
15 -0.3
18 0.15
19 0.37
2 -0.57
20 0.15
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
3 -0.55
4 -0.55
5 -0.14
6 0.2
7 0.12
8 -0.15
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
5 3 5 6 7 9 rings
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
032D734200000001

> <PUBCHEM_MMFF94_ENERGY>
43.26

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.611

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18335986441060376742
11046707 91 18411699885058326273
11543360 7 15574720247949283971
11806522 49 18335421283525504588
12032990 46 18410013273224170209
13288520 33 18412265029824470966
13690532 89 18409448115541494687
13862211 1 18411132562907864607
14115302 16 17749679591857672446
14252887 29 17918003771514925406
15196674 1 18410575093517004452
15536298 74 18342174531140823152
16945 1 18122344846567778437
17804303 29 18343303673331086921
187816 3 17676206883389104827
19141452 34 18059857307101247463
200 152 18409164415755913478
20374829 77 18409163316080865795
20510252 161 18201157633397832384
20871998 184 18202281364245723381
20871999 31 18114175311563784173
21029758 27 18261118503807612749
21267235 1 18410019852824268091
221490 88 17973731564632960603
2297311 6 18200887201388408740
23402539 116 18343577439321244119
23403322 49 18409729547436851950
23463225 33 18411140246619648829
23557571 272 18272660004523928852
23559900 14 18411411822287969192
2871803 45 18334572434731786330
3312278 4 18409729526093728504
4214541 1 18338516331506434848
43471831 8 18262515879965564298
4463277 17 18409732876263385681
5104073 3 18270677568105851656
573450 72 18115859716581010488
7364860 26 18196371644039901152
76465 3 18129654348287499647
83771 10 18411981385826063160
8809292 202 18188775066479087331
9709674 26 18338242574565219910

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
9.07
1.81
0.59
7.16
0.55
0
-4.39
0
-0.9
0
0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.151

> <PUBCHEM_SHAPE_VOLUME>
159.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
