64543697
  -OEChem-05092413163D

 32 34  0     1  0  0  0  0  0999 V2000
   -1.2736   -2.3414    0.4454 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    1.9923    0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    0.0799   -0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    1.6178    0.4247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425    0.1206   -0.2952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    0.4415   -0.4696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8077   -0.4206   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -0.6080   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -0.8013    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    0.9668   -1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    0.8193    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    0.6846    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -0.2727   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -1.7419    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -1.7237   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -1.5596   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    1.5161    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305    1.2304    1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905   -0.1513   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    1.6228   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    1.5271   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    0.1328   -2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    2.3215    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    1.5632    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313   -2.3669    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -2.7457   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -2.4162   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    1.8523    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157    1.9537   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059    0.5007    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416    0.8237    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010    2.1115    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64543697

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
11 0.08
12 -0.15
13 0.08
14 -0.11
15 -0.15
16 -0.15
17 0.56
18 0.27
2 -0.36
23 0.36
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.36
4 -0.9
5 -0.57
6 0.45
7 0.05
8 0.05
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03D8DBD100000001

> <PUBCHEM_MMFF94_ENERGY>
36.1686

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187356645419254967
10608611 8 18336542815134148078
10646746 165 18335983159679118630
11089746 13 17632568367006291352
11405975 8 18408322177138683058
11471102 20 18411976945352079694
11543360 7 16486963038028610695
11796584 16 14620519978279540980
12390115 104 18267604539799936792
12500047 106 18335414707609093878
12596602 18 14490199314483075100
12633257 1 18334565829019110442
13583140 156 16370716037601011045
13675066 3 17313106315305997095
14178342 30 17168146792436827042
14848178 96 18341604979743852120
15188451 53 14562817707059708617
15196674 1 18410011070038010982
15219456 202 18408886260736590846
15239154 128 18408605867938430644
15375358 24 18411979169892119734
1601671 61 18334859437669095340
1741750 31 18412266155232795403
18186145 218 18409450241487269135
19433438 15 17418089876170191885
200 152 17489585666694637158
20300324 65 17847054498325238621
20645477 56 18187083953492545319
20645477 70 18201721730424286294
21033648 29 17968646147435144805
21709351 56 18338512053787333558
21864079 5 18268147548716451785
22182937 141 18410581720867826923
231179 274 18113891646190350820
23402539 116 17489586757721877324
23402655 69 18273214218492602142
23559900 14 18341611487099203778
25 1 18411698759787749531
335352 9 18410575051084426502
3545911 37 18408886251998579991
4028521 119 18261945285085829077
4214541 1 18409165545168937879
474 4 18342459188740690427
5104073 3 18335417997854567962
543358 83 18342461400685855506
602551 16 15936991711166202633
633830 44 18129385912704860039
77779 3 18410576218793206734
8272917 22 18059019371571274774
9709674 26 18410859897062247334

> <PUBCHEM_SHAPE_MULTIPOLES>
352.58
10.3
2.18
1.03
0.93
0.54
0.09
-5.6
-0.42
-0.03
-0.26
-1.75
-0.42
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.467

> <PUBCHEM_SHAPE_VOLUME>
201.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$