10945668
  -OEChem-09032120093D

 33 36  0     1  0  0  0  0  0999 V2000
   -2.6309   -0.2547    0.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    2.4145    0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420   -2.2702    0.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.1694    0.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -1.9202   -0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326    0.7691    0.1353 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    1.6204    0.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -1.3464   -0.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.5752    0.2497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2592    1.0699   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189    1.1811   -0.6746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9180    0.0192    0.2929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3962   -1.2480   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    0.3243    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -1.5216   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.7786   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -0.5329   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    1.8194    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    0.7805    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -0.5316   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    1.4054    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.3288   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    2.0126   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947    1.1692   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981    0.2746    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -1.5947   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624   -1.0861   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -2.1624   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    2.3853    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8484   -3.0665    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    2.8301    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    1.6796    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1481   -0.9321   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10945668

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
14
13
8
9
2
4
15
7
3
12
10
11
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
11 0.28
12 0.28
13 0.28
14 -0.03
15 0.04
16 0.23
17 0.19
18 0.4
19 -0.3
2 -0.68
20 0.08
28 0.15
29 0.4
3 -0.68
30 0.4
31 0.06
32 0.15
33 0.15
4 0.05
5 -0.57
6 0.29
7 -0.58
8 -0.57
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00A7048400000001

> <PUBCHEM_MMFF94_ENERGY>
43.3258

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.275

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17530963600614808209
10608611 8 18409444765583379653
11471102 20 18341610391671014052
11615757 297 18130790061766994753
12236239 1 17203609272379338633
12403259 226 18339637953441442369
12403259 415 18343015627123134800
12403260 363 18335978757005259389
12507557 5 18343300361964081913
12670546 56 16950271902209387720
12715332 25 17846778550412587334
12916754 54 18339926017113931633
13167823 11 18409163311802054066
13675066 3 18060132146157975464
13862211 1 18412823556626637758
14251751 93 18411693301116502951
14341114 176 18410863148562960729
15196674 1 18411418401861050060
15788980 27 18187367610080462178
18186145 218 18131638880480442256
19489759 90 17603581937103795235
19591789 44 18411417340714380446
200 152 18059851775283077007
20645477 56 18189335680845966765
20645477 70 18272374140344174134
21267235 1 18340495542193050918
21682296 61 18129953269321581638
21709351 56 18409162207931922148
221490 88 18338801216270343323
23402539 116 17458341931579319623
23402655 69 18272929384471982660
23557571 272 18408889521017409549
23559900 14 18338509751141576042
25 1 18338510842284828244
2871803 45 18335129938962192391
3268164 11 17167853163113501647
3286 77 18410011073900533341
350125 39 18339646762150061673
351380 180 18333729138976847345
3545911 37 18410010997250576269
4214541 1 18410292493332689297
4990 188 18202287978922594606
5104073 3 18411979139616067072
59755656 215 18408321064910782887
69090 78 18342454880630308926
7495541 125 18271525402802179098
77779 3 18410293601128218660
9709674 26 18409736157492156555

> <PUBCHEM_SHAPE_MULTIPOLES>
369.08
10.56
2.06
0.75
0.94
0.03
-0.05
-0.68
-0.16
-1.29
0.03
-0.38
0.05
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.779

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$