9903250
  -OEChem-04182400313D

 46 48  0     1  0  0  0  0  0999 V2000
    2.4973   -0.8252   -0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551   -2.3463    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -1.1481   -0.6206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2405   -0.1561   -0.7167 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1335   -1.8305    1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -3.1170   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.0973    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -2.1280   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    1.2009   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -0.5214   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    2.0873   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    0.4811   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047   -0.9513    0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764    3.4465    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    1.0562   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -0.3763    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283    0.6275    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    4.3561    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1640    1.2420    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -3.0322    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -1.5829   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    0.0742   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -2.6690    2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -1.1582    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030   -3.6100   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726   -3.9024    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -0.1764    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -1.7025    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223   -2.5560   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898   -1.9766   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.0847    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    1.7462   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    1.6250    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.2327   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    0.8112   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.7204    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    3.3119    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    3.9345    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136    1.8354   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471   -0.7157    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    4.5376   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    3.9142    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    5.3224    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488    0.5242    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615    2.1077    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297    1.5689   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9903250

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.81
10 -0.14
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 -0.14
19 0.14
3 0.14
35 0.15
36 0.15
39 0.15
4 0.27
40 0.15
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 18 hydrophobe
6 10 12 13 15 16 17 rings
8 1 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00971C9200000001

> <PUBCHEM_MMFF94_ENERGY>
53.855

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17968386645711099419
104564 63 17621603804651127774
12293681 160 18119843273205411982
12633257 1 18041267803690544593
12707595 3 18263641754007215791
12788726 201 17255397124682666232
13134695 92 18267020540175206158
13140716 1 18335135440218803481
13878862 14 18262786364843943709
14123255 52 18196092372244198328
14142880 1 17615397499425020604
14178342 30 17897171436446183259
14223421 5 18263092157397352523
14713325 29 17472421431829943792
14955137 171 18410012096651434338
15230672 131 18119819264876940788
15238133 3 17899418588556764413
15534591 1 17839744003988206524
16945 1 18338228267585922071
1813 80 17485664662512733294
18785283 64 18335706065279289345
20600515 1 17175438496201637742
20671657 1 18412832378024980565
20723712 36 18339905079253800728
21041028 32 18050568443584818308
21524375 3 17977096083188313232
21731228 192 18047468104289120912
2255824 54 18342173358229291855
23175994 123 18195536887012217143
23419403 2 17613206027223102786
23558518 356 17901949965188159790
23559900 14 18340208484323318859
238 59 18048279423611050293
2748010 2 18187366583641365999
3091708 16 9256302973037766996
31174 14 18335138644644370405
350125 39 18194968675824078262
474 4 18341888627757262377
495365 180 18335411362298834917
5104073 3 18333741221732851049
5939293 188 18337948996074704896
7364860 26 18411140216523229308
81228 2 17329414057226618684
84936 182 18201438133417246169
9862522 239 17905315574807877600
9981440 41 18052532459130906736

> <PUBCHEM_SHAPE_MULTIPOLES>
386.03
6.78
4.21
1.17
8.3
3.67
-0.13
4.56
-0.72
-6.43
-0.34
-0.01
-0.4
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.161

> <PUBCHEM_SHAPE_VOLUME>
214.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$