126831693
  -OEChem-06192423273D

 31 32  0     1  0  0  0  0  0999 V2000
    1.4561   -3.3729   -0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    2.1460    0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    0.0120    0.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -1.9447    0.4362 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -0.5282    0.7127 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9205   -1.0037   -0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -2.2690   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    0.1133    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -2.8953    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    1.3108    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    0.6389   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    0.1785    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    1.2297   -1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    0.7692    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    1.7004   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    1.2948   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    2.6204    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.3673    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -1.0887   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -0.7613   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -2.7624    2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -3.9167    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -2.7237    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690    0.5904   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991   -0.2267    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    1.6354   -2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891    0.8198    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    1.2341   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181    1.7538   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    2.9139   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    3.0982    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  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 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126831693

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
9
7
3
12
10
5
4
8
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.62
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.3
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.66
30 0.15
31 0.15
4 -0.66
5 0.74
6 0.36
7 0.57
8 -0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
5 3 4 5 6 7 rings
6 8 11 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
078F4C4D00000002

> <PUBCHEM_MMFF94_ENERGY>
41.7949

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 16673330508050839708
12326174 3 18195227941350685131
12423570 1 17680743532752849195
12730499 353 18409452479703300481
13140716 1 18411141363770283314
13380535 76 18338233868238723442
13681431 1 17980465776889152888
14614273 12 18193846065756624491
14817 1 16806461364416187867
16945 1 18270122288236260246
1741750 31 18267861877467178192
1813 80 17270050393376769430
18186145 218 18342747338038966028
18219364 16 18339093694848076992
19786989 88 18409724054331922913
20361792 2 17624963946661537223
20600515 1 15511349568981205003
20645477 70 18267853996539293749
21041028 32 17837783226568216296
21524375 3 18264478649801454160
21639500 275 18340200804467885717
21947302 44 18411700954552668856
2255824 54 18197774410555024959
22802520 49 18044093441163329573
22907989 373 17758677032973104292
23175994 123 17905332827311638935
23402539 116 17764022867050189183
23419403 2 17684983138063082450
23526113 38 17974003946994970503
23557571 272 17459206143888189545
23598291 2 17774717559387785693
238 59 18191562204323019229
25 1 18413393133102621624
2748010 2 18196392496385223854
3250762 1 18337123344394629834
4175511 376 18270968933933620606
458136 41 18339096950601741273
4663303 62 18337112246277576197
474 4 18343017783302127880
495365 180 18118663466932032213
6049 1 17896895244321821581
7364860 26 18268708320604138517
77492 1 17346032256447018529
81228 2 17400629919041305416
84936 182 18130784529797071960

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
5.27
3.4
1.18
0.58
2.68
-0.13
-4.88
-0.25
-2.31
-0.06
0.56
-0.02
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.511

> <PUBCHEM_SHAPE_VOLUME>
184.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
