71540437
  -OEChem-04192410403D

 37 40  0     0  0  0  0  0  0999 V2000
   -3.9979    0.1812    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    1.4337    0.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842   -0.9312    2.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -3.2478   -0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134    0.7158    0.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    3.6608    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.6229    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -0.9023   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -0.0532   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -0.3284   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336    0.1238   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -0.0844    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -0.6471    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.2638   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726   -0.1215   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -2.2073   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -0.3767    1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773   -1.4328   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -2.4723   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757    0.5119   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.3055   -3.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    0.9961   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436    0.4828    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    2.2337   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    2.5188    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -0.3157   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661   -0.3905    2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148   -1.6602   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -3.4867   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258    0.7495   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    1.0655   -3.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    0.5537   -3.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887   -0.6673   -3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    0.8090   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    3.0729   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162   -0.8994    3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -4.0723   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 23  2  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 23  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71540437

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.23
10 -0.15
11 0.08
12 0.08
13 0.08
14 -0.17
15 0.03
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.23
20 -0.14
21 0.14
22 -0.18
23 0.71
24 -0.14
25 0.71
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
34 0.15
35 0.15
36 0.45
37 0.45
4 -0.53
5 -0.57
6 -0.57
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
6 1 9 12 14 20 23 rings
6 2 11 15 22 24 25 rings
6 7 9 10 12 13 17 rings
6 8 11 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
59

> <PUBCHEM_CONFORMER_ID>
04439ED500000001

> <PUBCHEM_MMFF94_ENERGY>
90.2405

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.651

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17979642226144599854
11582403 64 17679270157360397050
11725454 13 17967522510754144138
12236239 1 17489588926764842422
12403259 415 17603864477348401205
12730499 353 18334584542107476443
13009979 54 16986884432629329710
13134695 92 18337952282167915158
13402501 40 18040152928812276340
13617811 41 15698007314952825273
13782708 43 17749678398131545491
13911987 19 18120404028436255254
14115302 16 17203885254092975231
16752209 62 15841275852867464083
1813 80 17628650652294738150
18219364 16 18265625458073317352
19862831 5 17203894088692769540
19930381 70 18268145542660860221
20511986 3 17346586483026897880
20600515 1 16443636808084990925
20645477 70 18410859819926616990
21033648 29 17749097894498819429
21033650 10 15410078221312165106
21639500 275 18413108385687547766
22122407 14 18200611206874975057
221357 26 18337391534979153597
22956985 138 14491573605381189433
23557571 272 17531543082414446475
23559900 14 18412548695382676642
23569914 2 17759472852308142357
238 59 18411127069987012940
3004659 81 16916791734425716814
341906 21 15864063248263797141
350125 39 17763758976396886946
474 4 18342459283034870048
495365 180 18410854391156111112
574716 61 18060131063741905709
70251023 43 17982743969799910814
7471813 234 17917429762078615936
77492 1 17417819404884226506
7808743 9 16734122308756027508
8272917 22 18343308037154925470
9981440 41 16481317218167585656

> <PUBCHEM_SHAPE_MULTIPOLES>
479.27
10.08
2.63
1.79
7.41
0.63
0.17
3.73
1.73
-4.53
-0.01
2.07
-0.19
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.446

> <PUBCHEM_SHAPE_VOLUME>
250.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$