12332652
  -OEChem-04242413033D

 38 40  0     0  0  0  0  0  0999 V2000
   -0.4836    2.2242   -0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    0.1159   -0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -1.5000    0.5729 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -2.9004   -0.5878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -1.1458    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    0.5064   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    0.6765   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    1.0829   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -2.2194    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -0.5901    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    1.0810    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    0.2992   -1.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    1.5552   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -0.9716    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811    1.4533    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    1.3121    2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.6713   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948    1.1625   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933    1.2484   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -0.0997    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777   -3.9620   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -2.9077    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048   -1.7899    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -0.1478   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    2.5454   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -1.9559    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    1.9040    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    1.7743    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    1.9850    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    0.3652    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2049   -3.3098   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    0.5121   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026    1.8414   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382    1.5382   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8145   -0.4064    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -3.5576   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -4.4503   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -4.7226    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12332652

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.18
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.24
20 -0.15
21 0.27
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.63
31 0.36
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.9
5 0.45
6 0.12
7 0.09
8 0.54
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00BC2E6C00000001

> <PUBCHEM_MMFF94_ENERGY>
82.0237

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18343860039759072121
10498660 4 18334292072072822053
11132069 177 18260266373711478445
11963148 33 18116431638727719851
12236239 1 17095238168209699572
12730499 353 18341902896134485363
12788726 201 16884154089107672866
13140716 1 17901677286778893987
13533116 47 18200027336351384889
13544592 145 18272100430520225820
15502722 9 18338519638130339879
15536298 74 18336828581057565535
1601671 61 18187083957814302165
16945 1 18262516013404254191
17980427 26 17773288275654619432
18186145 218 18059861704688497801
200 152 15626233428340814352
20028762 73 17910120440806615639
20905425 154 18267307525668615686
21120745 212 17121716315478331214
22182313 1 18114462250287222719
2334 1 18261391105682472667
23366157 5 17895760560769190586
23402539 116 18339355379021526540
23419403 2 17404544842330857626
23493267 7 17603875536646465384
23526113 38 17988097659302458794
23559900 14 18335986372214442636
2748010 2 18188489056670760247
298252 57 18041570259846343712
3323516 105 18343028765443683654
350125 39 18046910372726239045
465052 167 17386858386096637483
495365 180 18129360641090682417
5104073 3 18262242097965786681
5265222 85 18265625462948468708
59755656 215 18261675874646112910
633830 44 17988640834884077673
6442390 28 18268989954589779458
7364860 26 18268988696169844294
81228 2 17333360702527655474
9709674 26 18261678078154317523

> <PUBCHEM_SHAPE_MULTIPOLES>
411.36
7.89
2.98
1.27
4.84
3.82
0.39
-3.02
-0.87
-2.01
-0.26
-1.06
-0.47
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.268

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$