15381905
  -OEChem-12282221303D

 30 32  0     0  0  0  0  0  0999 V2000
    0.1193   -1.1067   -0.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    1.6812   -0.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    0.0953   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    1.0711    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    0.4149    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    0.3990   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -0.9422   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -0.6199   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -1.2347    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    2.4001    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    0.8524    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -1.8858   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    2.6305    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647   -0.0795    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025   -2.2479    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -1.4280    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -0.1470   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -1.4104   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -1.9932   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -1.7243    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.4438    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    3.2083    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    1.9007    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -2.9362   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559    3.6356    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -1.7807   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   -3.0717   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -2.6679    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855    0.2542    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -2.1359    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15381905

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 -0.15
16 -0.15
19 0.27
2 -0.62
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.15
30 0.15
6 0.17
7 -0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 1 donor
1 15 hydrophobe
1 2 acceptor
5 1 3 4 5 7 rings
6 2 3 4 6 10 13 rings
6 5 7 11 12 14 16 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>
3

> <PUBCHEM_CONFORMER_ID>
00EAB59100000001

> <PUBCHEM_MMFF94_ENERGY>
28.2104

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18198051496317966464
10616163 171 18267867190004087078
10618630 7 18409168818002504871
108231 29 18337672017839076147
10967382 1 18195243553709702396
11543360 7 16009035015874537198
11578080 2 17058336354921842617
11806522 49 18334575784405285670
12032990 46 18411139138581532806
12553582 1 18269831068052861655
12730499 353 16821082296835081037
13140716 1 18269553836651233640
13296908 3 18411417276336979998
13544653 18 18334017228588575443
14252887 29 18059585710195850630
14787075 74 18043532917897760450
14790565 3 17256251969346753549
15196674 1 18411136935115428460
15375462 189 18131068294059396347
15475509 84 18059313010565469865
16945 1 18270387412488772364
17844478 74 18341894082270522720
19591789 44 16967181591880290452
200 152 17988348326557837925
20261772 1 18059293270130885575
20510252 161 18343018865707460336
20645477 70 18046614888193897847
20871998 184 18130222662264384725
20871998 22 18412270562058878743
21029758 27 18337675312068618021
21267235 1 18411426120033604958
21296965 67 18410855490535811297
21501502 16 18267303136612906912
221490 88 18341334379982660550
2334 1 18412822460850509364
23402539 116 18335132098671183894
23557571 272 18200600176797136452
23559900 14 18195236725186637354
25610 137 18410293635667298620
2748010 2 18270389504053501612
2871803 45 18334288769116169283
3312278 4 18337669702740978961
3421961 26 18194404622522848651
5104073 3 18270111315269936130
54173680 148 18267023843025901993
5493415 88 18410007767113182393
83771 10 18411702118778982331
8809292 202 18264773164209263067
9709674 26 18126845988941132078

> <PUBCHEM_SHAPE_MULTIPOLES>
319.31
7.27
2.63
0.7
1.54
0.92
-0.01
-5.25
-0.97
1.4
-0.18
0.19
-0.07
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.88

> <PUBCHEM_SHAPE_VOLUME>
173.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$