71721500
  -OEChem-05082414043D

 29 30  0     0  0  0  0  0  0999 V2000
   -1.5786   -3.5501    0.2219 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    1.2034   -0.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    1.8287    0.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    1.7001    0.3904 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -1.6518    0.3988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -1.0200   -0.0616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    0.3796    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -0.1631    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -0.3301    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803    0.6432    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -0.1904   -0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004    0.2933   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    3.1491   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -1.0739   -1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.8997    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1048    0.6816   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    0.4407    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -1.1777    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686    0.8257   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -0.5649   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    3.3256    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    3.8949    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    3.1930   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -2.0869   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -0.6684   -1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -1.1460   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    1.5228   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540    0.1539    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    0.0251   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  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
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71721500

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 -0.15
12 0.39
13 0.26
15 0.8
16 0.28
2 -0.36
3 0.31
4 -0.71
5 -0.57
6 -0.62
7 0.11
8 0.18
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 4 acceptor
3 5 6 15 cation
5 3 4 7 9 10 rings
6 5 6 9 10 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0446621C00000002

> <PUBCHEM_MMFF94_ENERGY>
25.701

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.484

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17986088740037751575
10967382 1 18337664235432227643
11206711 2 18265893545194322540
11680986 33 18125151882083121713
116883 192 18124873723032504455
12423570 1 17696186289745578930
13140716 1 18338226184658366840
14115302 16 18261399940208492444
14648413 74 18123183764790778456
14790565 3 18266473026482673377
14911166 2 18410853239640755876
14993402 34 18408880716023261597
15375358 24 18273208716744997354
15375462 175 18265325110593687368
16752209 62 18192988223506876376
16945 1 18410008797699559808
17990270 104 18051412069819955154
193761 8 17976533137498249777
19591789 44 17980207383082651763
20510252 161 18199742549243467040
20588541 1 18341892965679272082
20645476 183 17749117677123387498
20871999 31 18335990877640625158
21501502 16 18048032162174987737
22713019 99 18131351864837742486
22802520 49 18271529792227139298
2334 1 18193552504720739992
23402539 116 18270384023574842748
23419403 2 15468392821908984785
23557571 272 18340213011318653476
23558518 356 17827913254567657625
23559900 14 18413108356292611734
2748010 2 18267296715235898904
3060560 45 18265877117297304263
3071541 37 18117272545878071303
3084891 72 18338791204654298459
3250762 1 18050564350576132001
43471831 8 18120650228186556675
53812653 8 18190741934072986816
7364860 26 17692818502846493328
74978 22 18336824311443153481
81228 2 18342464686262283088
9709674 26 18198335358768830190

> <PUBCHEM_SHAPE_MULTIPOLES>
305.35
5.59
3.17
0.89
1.38
0.88
0.21
0.36
1.7
-1.97
-0.18
0.65
0.18
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.973

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$