12450
 OpenBabel05082101303D

 62 64  0  0  0  0  0  0  0  0999 V2000
   -4.6248   -1.8132   -0.1047 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9103   -1.6911   -0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    1.0912    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462    0.3760    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836    0.3598    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5386   -1.1295   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -0.9972   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063   -3.2961   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9571   -1.1572   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649   -0.9658   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -3.1380   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    2.5719    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -1.0758   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    1.0487    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613   -0.0374    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    0.1022   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -1.8078   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813    0.3542    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -0.7236    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775   -0.5842   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751   -3.8776    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3940   -0.8312   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949   -0.0454   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -3.7683    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    3.3043   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584    3.1649    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    4.6936   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    4.5542    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001    5.3185    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5321   -3.6065   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015   -3.6527   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6622   -1.8731    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9653   -0.2992    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198   -1.6519   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2328   -0.3771    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600   -3.5152   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -3.4659   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -1.6250   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285    2.1272    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977    0.1712    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    0.4172   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -2.8832   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046    0.9170    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -1.0323    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349   -0.7977   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705   -3.5904    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4371   -3.5532    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -4.9711    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166   -0.1228   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423   -1.7286   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3923   -0.3817   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552   -0.5925   -2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733    0.7765   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    0.4038   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -3.4020    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -3.5712    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907   -4.8554    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    2.8284   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    2.5799    2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    5.2887   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    5.0410    2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    6.4002    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 22  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 23  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 24  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 25  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 38  1  0  0  0  0
 14 18  2  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  2  0  0  0  0
 26 59  1  0  0  0  0
 27 29  2  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
M  CHG  1   1   1
M  END
>  <PUBCHEM_COMPOUND_CID>
12450

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.09
10 0.37
11 0.37
12 0.03
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 -0.14
19 -0.15
2 -0.84
20 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.06
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 0.03
58 0.15
59 0.15
6 0.37
60 0.15
61 0.15
62 0.15
7 0.1
8 0.35
9 0.35

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
6 12 25 26 27 28 29 rings
6 4 6 13 14 17 18 rings
6 5 7 15 16 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <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>
000030A200000003

>  <PUBCHEM_MMFF94_ENERGY>
123.7077

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 17390794727581403027
10411042 1 18411701010645849319
10595046 47 18263649477281625422
10622 236 17607228879903851066
11056379 131 18196382420497332348
11552529 35 18193838133600745212
11578080 2 17678712713634515669
11763715 3 18264794119940470852
12107183 9 17254837474076843250
12342043 65 17631739262414830558
12516196 113 18412543236352454142
12788726 201 18261950735204240114
13004483 165 18341041952422418902
131258 43 18129400335374053084
13140716 1 18413393120101636401
13540713 4 17972591371955866199
13631057 29 18411420567057395170
13673619 4 17775289348700224554
13955234 65 17836654389409898825
14068700 675 18261110764614077772
14347332 77 18264766554771858050
14347424 109 17980500154905448851
14394314 77 18410860957934506627
14866123 147 18124877850775014289
14955137 171 18270401723177377749
15042514 8 18267586814802364953
15250474 111 18046061554641045786
15927050 60 17405714060892739126
16087824 20 18267022757523523349
17492 89 18050849116089180711
1813 80 18272378589365537013
19246450 95 10230652670151185086
20775438 99 17473249350911633155
21049683 271 18191033510908009404
21120745 212 18341068340913086120
21304303 172 18202287966286229633
21796203 349 17905927933617069355
23366157 5 18049440649940503869
23559900 14 18266170820293878091
249057 25 17968388841177652172
249057 3 18412544315444014013
255183 313 17910128910318385657
283562 15 18263926544788129002
2838139 119 9079115531602582762
3004659 81 18113052740452027902
335352 9 18410854374583085343
3886686 26 17255933712444031922
4409770 3 18119242857957199517
463206 1 18335701667375813939
5219985 9 18413670210090733061
59755656 520 17548130035395054316
6058803 2 18044102246637297418
6673363 416 18341348764556532068
6697151 62 18198321014316390687
6700243 42 17771376135346091124
70251023 43 18409449163772173224
7399639 24 18200576078489915384
77188 2 18412261765634216177
7970288 3 18409729568938906723
9962374 69 18125437768767341839

>  <PUBCHEM_SHAPE_MULTIPOLES>
586.84
13
6.45
1.26
1.3
7.77
0.05
-18.12
-3.02
-1.76
1.73
0.25
0.36
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1245.524

>  <PUBCHEM_SHAPE_VOLUME>
326.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
