5273534
  -OEChem-06042102443D

 31 33  0     1  0  0  0  0  0999 V2000
    1.9896   -0.5163   -0.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    2.2704    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    2.1570   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -2.5769   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716   -1.3945    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -0.2751   -0.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.5724    0.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    1.5144   -0.5498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061    0.7846   -0.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    0.9969    0.8479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1503    1.0403    0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0384    0.4114   -0.3933 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2927   -0.2433   -0.3843 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7084   -1.4381    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    0.2553   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -0.7663    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.8648    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -0.4678    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    1.6850   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.3371    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    1.1303    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    1.1747   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.1276   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -1.6618    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -1.2710    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    2.8617    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    2.1283   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -2.8672    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -2.7123   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    2.6775   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211   -0.9277    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5273534

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.28
12 0.54
13 0.28
14 0.28
15 0.11
17 0.14
18 0.39
19 0.47
2 -0.68
26 0.4
27 0.4
28 0.15
29 0.4
3 -0.68
30 0.15
31 0.45
4 -0.68
5 -0.53
6 0.31
7 -0.71
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
5

> <PUBCHEM_CONFORMER_ID>
005077BE00000003

> <PUBCHEM_MMFF94_ENERGY>
41.3895

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.034

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410852195974453669
1100329 8 16538482484930302690
11578080 2 14188459118891589218
12403259 226 18410851058161372709
12403259 415 18333447621493880933
13134695 92 17702930453789701496
13581323 91 18333729151993637501
13675066 3 18271795792436799530
14866123 147 16902156994179175194
15196674 1 18408885135734383341
15219456 202 18341610434024646525
15442244 35 18338798905852290088
15536298 74 18409727352771925778
15653759 3 18408602573756510913
16945 1 18196079178204411040
17804303 29 18335987475725729247
18186145 218 18343027657331500037
19049666 15 18411697690509444784
19591789 44 18408885118523359459
200 152 17703781510233318789
20510252 161 18410294735527346033
20645477 70 18272656744559602158
21267235 1 18408612456555653074
21501502 16 18341044232981435846
23402539 116 18338508751147763583
23559900 14 18411134710839327404
3004659 81 17970355811408856766
3286 77 18413105056818809749
335352 9 18193555571501410941
474 4 16155127220773943356
5104073 3 18409450280326384017
633830 44 18260821588444448631
69090 78 18272366516434267359
7364860 26 18411138065393395334
77779 3 18408324384466659453
81228 2 17971466558063800475
9709674 26 18408608084279101642

> <PUBCHEM_SHAPE_MULTIPOLES>
341.74
8.11
2.32
0.82
1.95
0.08
0.06
1.34
-0.13
-1.1
0.15
-0.27
-0.16
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.375

> <PUBCHEM_SHAPE_VOLUME>
183.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
