23724732
  -OEChem-10012102093D

 36 38  0     1  0  0  0  0  0999 V2000
    2.3365   -0.2928   -1.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    2.1749    1.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    2.3699   -0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -2.3118   -0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -1.6134    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    2.8891   -0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -0.2784   -0.1760 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2279   -1.9488    0.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802    1.5416   -0.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388    0.6178   -0.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    0.4996   -0.3819 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9338    0.9799    0.9226 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3882    1.1534    0.5372 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6132   -0.0209   -0.4086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1755    0.2078   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -1.2811    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -1.5966    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -0.8368    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -0.7276    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -3.3007    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    1.7748   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    1.3358   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    0.2152    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649    1.1875    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    0.2238   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -1.6244    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -1.1130    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -2.2612    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    2.4835    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.4261   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    2.3052   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -3.3248    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -3.6280   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -3.9765    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5433   -3.1033   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420    0.7806   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  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 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 31  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
23724732

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 -0.49
11 0.79
12 0.28
13 0.28
14 0.28
15 0.43
16 0.28
17 0.65
18 0.28
19 0.7
2 -0.68
20 0.51
21 0.69
28 0.15
29 0.4
3 -0.68
30 0.4
31 0.37
35 0.4
36 0.37
4 -0.68
5 -0.57
6 -0.57
7 -0.76
8 -0.76
9 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 9 donor
3 7 8 17 cation
5 1 11 12 13 14 rings
5 7 8 15 17 18 rings
6 9 10 15 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
016A02BC00000001

> <PUBCHEM_MMFF94_ENERGY>
44.0307

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.282

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18055629770443290448
10608611 8 18340766039291310304
10616163 171 18194123138740126734
10646746 165 18410008814795130300
1100329 8 16467556288473446240
12173636 292 18408036312715646645
12403259 226 18341046402140256873
12403259 415 18412263921760130553
12403260 363 18411689981101242071
12500047 106 18409445886611749726
12507560 40 18412821404684141384
12553582 1 17398684878545842674
13134695 92 17274247358610032408
13140716 1 18190740817766449523
13464514 151 17909829838749314669
13675066 3 18201147785338210410
14178342 30 18190449657628034290
14223421 5 18196086874875404944
14866123 147 16903287300922942946
15042514 8 18262244442828642747
15196674 1 18410292505890342197
15219456 202 18343580763335975436
15442244 35 18409165494035349804
16945 1 18263362645821144671
17804303 29 18409735040858350710
18186145 218 18201165368544053416
19049666 15 18341610447199536528
19591789 44 18409448059707400643
20510252 161 18412265068901403809
20645477 70 17632025216830934366
21279426 13 18051695447551821166
21524375 3 18339638928546380415
23559900 14 18342737369878301118
2748010 2 18263088734498152831
3004659 81 18044103359166339438
3084891 72 18125717894400634592
335352 9 18194401095779614412
350125 39 18336551512806776403
4214541 1 18409167697158465364
495365 180 17560785642169146384
5104073 3 18410575084678969040
59755656 215 18263081033632645967
69090 78 18200872984609218263
7364860 26 17906167352769479935
81228 2 18116708723988162731
9709674 26 18411703218296339686

> <PUBCHEM_SHAPE_MULTIPOLES>
377.03
8.2
3.09
0.83
1.56
0.47
-0.09
-0.19
0.43
-1.15
-0.19
0.4
-0.16
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.556

> <PUBCHEM_SHAPE_VOLUME>
207

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$