71536393
  -OEChem-04262419093D

 31 33  0     0  0  0  0  0  0999 V2000
    1.3194    1.7571   -0.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -1.3679   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449   -2.8512   -0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.8851    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -0.0751   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    1.4673   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    0.1984   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    2.1545    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    2.4432    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    0.8258   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025    0.5315    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433   -1.0488    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    0.2277    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    0.4868   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -0.7096    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -0.4504   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -0.6950    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102   -1.7290   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -2.0506    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -0.5737   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204    2.9281    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    3.4336    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    1.2766    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    0.4895    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    0.9494   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -1.1666    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -0.7077   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4826   -0.9664    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -3.0559    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -1.8395    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   -2.0338    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71536393

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
7
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.17
10 0.08
11 -0.18
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 0.71
19 0.14
2 -0.23
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 0.03
5 0.08
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
04438F0900000001

> <PUBCHEM_MMFF94_ENERGY>
68.6571

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.4

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409169926584056619
10616163 171 18411983516330652854
11046707 91 18410011018028905040
11578080 2 18042384937528042492
12236239 1 18114188505566160660
12346177 29 18272078371273021925
12410352 35 18334010571167688194
12553582 1 18408321098721596013
12633257 1 17703802409169732657
12788726 201 18339098002700437161
13140716 1 18272651272676431809
13167823 11 18260553311543516296
13675066 3 17275387581794736172
13862211 1 18342455963684533191
14178342 30 18127698127890892652
14420673 8 17983301426400548166
14576447 43 18259990392393299022
15042514 8 18411986823908976081
15188451 53 17489294331027208735
15239191 94 18335421274613699734
15342816 4 18337118950979962612
15375462 189 18259706709054435385
15537594 2 18261970612101901947
16752209 62 18263911181832853997
17780758 139 18198049293052147338
17804303 29 18272936011627677825
17977361 122 18410009931703034891
1813 80 17967827023798079564
18186145 218 13406792220465318605
18915474 69 18259988188721791046
19422 9 18261399914502277668
200 152 17385445388858358552
20281475 54 18408322189965231124
20291156 8 18408322211144687841
20621476 51 18200584908268105231
20645477 70 15502373396791463816
20681677 274 18272082824985497816
21033648 29 15985108466054035664
21713013 43 15575008294051748353
22646028 28 18333732407721259666
22950370 63 18335427880146904323
23366157 5 18049445043639949637
23503958 8 18342173319901731346
235170 7 15285354041768456163
23559900 14 18202288008766378020
23596394 208 14779543461827895842
312423 11 18261123962758661644
351380 3 18187368713781809362
465052 167 18335151916103955371
5104073 3 18201445826082858217
559249 180 18116430345556246001
602551 16 18272934895294695026
76465 3 18410570721234873039
7970288 3 18409726304721609259
960060 61 17530962522583434591

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
10.36
2.45
1.04
4.36
0.39
-0.03
7.16
-1.13
-1.79
0.03
0.78
0.02
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.773

> <PUBCHEM_SHAPE_VOLUME>
200.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$