11727586
  -OEChem-06212103443D

 45 46  0     1  0  0  0  0  0999 V2000
   -0.2606   -0.3631   -0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619    0.6417    1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    2.1586   -0.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -1.9950   -0.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    1.9424   -1.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -2.0879    1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812    0.4388    0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457   -2.8054   -0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -2.0564   -1.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584    0.0299    0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    3.3580    0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.0013    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    0.9320   -0.8418 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8353   -1.2615    0.4223 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1528    1.2653   -0.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2211   -0.8883    0.9474 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9727    0.0230   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -0.5718    0.6828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2287   -1.6308    0.2687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1261   -1.1038   -0.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7480    0.2353   -0.4445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6553    1.2141    0.0050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2302    2.5234    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831    0.5659    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    0.5027   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -1.9285    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    1.9775    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -0.4025    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804   -0.5260   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -0.9531    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -1.9171    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513   -0.9825   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329    0.6475   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    1.4448   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    2.3683    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    3.0421   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    2.7361   -1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253   -2.7691   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    2.1446   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -1.8304    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415    0.9395    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -2.5607   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -2.8961   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433   -0.1572    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    2.8783    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 37  1  0  0  0  0
  4 14  1  0  0  0  0
  4 38  1  0  0  0  0
  5 15  1  0  0  0  0
  5 39  1  0  0  0  0
  6 16  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 20  1  0  0  0  0
  9 43  1  0  0  0  0
 10 21  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11727586

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
23
4
7
24
16
3
20
9
22
18
2
25
13
6
12
15
17
19
10
5
8
11
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.28
15 0.28
16 0.28
17 0.28
18 0.56
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
3 -0.68
37 0.4
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 12 13 14 15 16 17 rings
6 2 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
00B2F2E200000001

> <PUBCHEM_MMFF94_ENERGY>
67.4702

> <PUBCHEM_FEATURE_SELFOVERLAP>
111.762

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410570661216100817
10366900 7 17846205674741914715
10616163 171 18411420652197443270
10646746 165 18202842150000032904
12107183 9 17833264225557089210
12173636 292 18342453712615118639
12236239 1 18413105082720670470
12553582 1 18270965777411991887
12788726 201 18271536346706390593
13140716 1 18121787393729287241
13224815 77 18202281415827639022
13583140 156 16844422987202958050
14739800 52 18198891678137214208
15442244 35 18335700477710946874
17349148 13 18335976532249149306
17492 89 18410857637967640659
17818456 19 18197776596561438568
192875 21 18337099167906896591
200 152 18337946895941393735
20510252 161 18201159845717316617
20715895 44 18120365455181923581
21267235 1 18335430062180389706
21501502 16 18408323276354495684
23402539 116 18341604937014991181
23557571 272 17489310754512520001
23558518 356 18337116665962837443
23559900 14 17772752672042925446
23598291 2 18334573521131736862
2838139 119 17098036262521050685
312423 11 18260841366410104898
474 4 17894915156823385296
5104073 3 18336546027648230681
58051976 378 18343300362111664615
6992083 37 18261959531297359221
7164475 11 18342173354372304343
7471813 234 18198610232396683493
7615 1 18409449171961161192
9709674 26 18412549811847547359
9981440 41 17323802639421001728

> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
9.17
2.89
1.09
2.6
0.79
-0.07
0.18
0.28
-1.43
0.03
0.21
0.1
-1.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.734

> <PUBCHEM_SHAPE_VOLUME>
230.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
