1716436
  -OEChem-05032422153D

 27 28  0     0  0  0  0  0  0999 V2000
   -1.3946    2.8882   -0.2126 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -2.1021   -0.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    2.7840    0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -0.0114   -0.4981 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -0.8025   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    0.4699    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    0.2366   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.9780   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    1.6643    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    1.4508   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.9293   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    0.6187    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -0.7521    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -1.7781    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960   -0.5060    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713   -0.8581   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269   -0.3949    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -2.9327   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    0.7883   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    1.6003    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -1.7725    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -0.2664    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -2.6533    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.3896    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -1.3587   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5293   -0.5107    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    0.1047    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1716436

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.14
10 0.15
11 -0.15
12 -0.15
13 0.51
14 -0.15
15 -0.15
16 -0.29
17 -0.3
18 0.15
19 0.4
2 -0.57
20 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.87
5 0.09
6 0.09
7 0.11
8 0.47
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
001A30D400000001

> <PUBCHEM_MMFF94_ENERGY>
49.1469

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.541

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 18113621166757705717
10967382 1 18338794645228908204
11471102 20 18410570721055531511
11578080 2 17200757165414440657
12032990 46 18338798914421229646
12236239 1 17704070725020899007
12251169 10 18342740740895112335
12553582 1 18340476833515826942
13140716 1 18122897900705358656
13862211 1 18410848858795680566
14115302 16 17458636639123870402
14252887 29 18273221867450067750
14790565 3 17543357506179701493
15042514 8 18049719612245347258
15196674 1 18410573937964982564
15885798 251 18335141986192282057
16945 1 18339911710467105332
17357779 13 18262502737570906029
20028762 73 18129662032127339639
20510252 161 18271802368142558184
20559304 39 18409731776873012316
20645477 70 18262231239781987855
20871998 22 18270688558262789558
21029758 27 18335143085450656916
21041028 32 18341332214965812881
21267235 1 18410580548552978662
22182313 1 18267568153169600412
23184049 59 18341615944900301423
2334 1 17690553509003901596
23402539 116 18271232868074080967
23559900 14 17838327485932117950
2748010 2 18196924483861308276
2871803 45 18261390009843514891
350125 39 18411420596642514616
465052 167 18410300232922136251
5104073 3 18196923380445168978
537710 114 18408328808536136684
54173680 148 17978228253657568308
58807428 26 17980457269102746432
7364860 26 18340767169200070496
7832392 63 18198058294691871031

> <PUBCHEM_SHAPE_MULTIPOLES>
335
8
2.66
0.69
7.92
1.73
-0.02
-3.76
-1.68
-0.55
0.12
0.16
-0.03
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.005

> <PUBCHEM_SHAPE_VOLUME>
186.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$