152427
  -OEChem-05102422293D

 28 28  0     0  0  0  0  0  0999 V2000
   -3.0475    1.9386   -0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983   -0.5199    0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    0.3621   -0.0085 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -0.0839   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    0.2348    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.1964   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118    0.9334   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -1.4294   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -0.8982   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532    0.7689    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    0.8289   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670   -1.5340    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -0.4049    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -1.0282   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.6881   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -0.5335    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    1.1819    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    1.8941   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -2.3151   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021   -1.1001   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -1.7527    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083   -0.8469   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    0.9153    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    0.0301    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084    1.7291    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -2.4978    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130    2.6991   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130    0.3569    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152427

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
8
6
7
5
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 0.27
11 0.08
12 -0.15
13 0.08
18 0.15
19 0.15
2 -0.53
26 0.15
27 0.45
28 0.45
3 -0.81
4 0.14
5 0.27
6 -0.14
7 -0.15
8 -0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 3 cation
6 6 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0002536B00000002

> <PUBCHEM_MMFF94_ENERGY>
30.2567

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18343017783549956556
11132069 177 18409447002939236782
12119455 92 17489588939633712439
12251169 10 18335419110108522556
124424 183 18060416885515377412
12507560 40 18342455937613893084
12932764 1 17775001327940030454
13024252 1 13190334665314453959
13296909 8 18333729113492153325
13581323 91 18261114092686152758
14144814 61 18186798067594886570
14325111 11 18410575059151744620
15219456 202 18200879482788988822
16945 1 18335435590204089959
18186145 218 16845574227622309004
190213 19 17749106699339589502
19026448 4 18272370862982972446
19422 9 17603588521636728610
20279233 1 18201719565923824806
20510252 161 18341897368137042209
20528008 55 18342736338273929238
20645464 45 18202007616126168119
20645477 56 18343297098099991208
20645477 70 13334724739939968808
23402539 116 18411129269332255903
23559900 14 18340208488823794006
2748010 2 18118981191464109919
42 15 18334860506751837954
43471831 8 18040993999325646411
449060 50 18272086145559414232
69090 78 18131067155903898559
77492 1 17167869681373092478
90316 7 17676481709878287068

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
7.99
1.46
0.86
6.02
0.07
0.05
0.79
1.78
-0.95
0
0.48
0.03
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.359

> <PUBCHEM_SHAPE_VOLUME>
148.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$