73571
  -OEChem-09042102383D

 35 37  0     1  0  0  0  0  0999 V2000
   -0.1783   -0.6722   -0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    3.1720   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    2.2607    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -2.4546   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398   -0.9426   -0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    0.3909    0.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6474    1.7225   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    0.8575   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    0.0348    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    2.0271   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -0.4274   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    1.0318    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -1.5403   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -0.1554    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -0.1035   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -1.3684   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362   -0.0856    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827   -0.4842    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -0.4323   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254   -0.6226   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -2.2083    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    0.4551    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    2.5299    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    1.7053   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -2.5417   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -0.0512    2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    0.0289   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041    0.0967    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -0.6312    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313   -0.5396   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510    2.1629    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884   -1.7268    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783   -1.6507   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -3.1824    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6449   -0.9970   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73571

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.42
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
35 0.45
4 -0.36
5 -0.53
6 0.42
7 0.06
8 0.09
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
6 1 6 7 8 10 11 rings
6 8 11 12 13 16 17 rings
6 9 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
18

> <PUBCHEM_CONFORMER_ID>
00011F6300000001

> <PUBCHEM_MMFF94_ENERGY>
69.6862

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18338797793872504766
10622 236 17843938529375066119
10912923 1 17775573069665119931
11471102 20 18337391638026537961
12107183 9 18127140671549017649
12236239 1 17846219990564081875
12363563 72 18335710390342699586
12553582 1 18338508639056919162
12616971 3 18060135444861703047
13009979 54 17917159290597160208
13134695 92 18411698811343441397
13140716 1 17908140228738180128
13533116 47 18272369810684323713
13540713 4 18266722603443755604
13544592 145 17967253113721251051
13544653 18 18335706017955183541
13862211 1 18337671915240545314
13911852 28 18195246620470079538
13955234 65 18341046432342522792
14386348 63 17821728373155179553
14739800 52 16558174042821284024
14767858 380 18262255348050826974
14790565 3 17760093217278374892
15196674 1 18410573955097606372
15961568 22 16154276155507757268
17349148 13 17989210356358715703
17357779 13 18186790375345747077
17844677 252 18410296891558587589
1813 80 18200607903369267244
18222031 100 18412539886483652690
200 152 18343862212911926601
20028762 73 18130784551203745934
20645477 70 18334852835554975971
21065198 48 18130796659169330777
21065201 7 16732979838733267155
21267235 1 18412549782083099358
21279426 13 18189045426586864205
21641784 216 17969523540834908980
221357 26 18261105262702955773
221490 88 18335983073816871460
22182313 1 18262778710737091452
22224240 67 18128526258301056432
23175994 123 18113622283369808469
23402539 116 18340767022728051330
23559900 14 17458350761789571282
25147074 1 18269292200255570240
2871803 45 18113617859078648962
3004659 81 17967813817174778162
312423 11 18339936930246236856
314194 84 18412266142147543770
33824 294 18409445929630117888
3421961 26 18411417319566247400
345986 75 18059290963843646232
34797466 226 16588316015582217343
46194498 28 17530966933662495605
465052 167 18342181072012141775
474 4 18054507173372158145
5104073 3 18341333309992459753
5281201 14 18040434395367578341
573450 72 17203612588521248699
602551 16 15051443977014497557
7970288 3 18338514123524934514
8863177 126 18041856119922010251
9709674 26 18188494712968882371
9971528 1 18411416228354592248
9981440 41 17261579085834427561

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
11.98
2.4
0.91
6.94
1.12
-0.06
-7.6
-0.03
-3.79
0.07
1.15
-0.09
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.765

> <PUBCHEM_SHAPE_VOLUME>
216.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$