59227
  -OEChem-08092309053D

 47 49  0     1  0  0  0  0  0999 V2000
   -4.8756   -0.5824    1.3179 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2191   -2.8512   -0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    1.3204   -0.8005 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.3965    0.5273   -0.2884 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6549   -0.6694   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    1.3898   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455   -1.5644   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    0.5830    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -0.8014   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    0.4997   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    2.4789    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -0.0988    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    3.3233   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    1.2437    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -1.5028    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318    0.5368    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -0.8363    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -0.9658    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    4.5476    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -2.0572   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104   -2.6128   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7482   -1.9081    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    0.1648    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -0.3223   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -1.3262   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    2.1116    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    1.9456   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -2.2963   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -2.1185    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    1.0513   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -0.2788   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    2.2261    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939    3.1485    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700    0.6748    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -0.7666    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    3.6426   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    2.7865   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    2.3170    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    1.0581    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984   -1.3756    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288    4.2584    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    5.1890    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    5.1386   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121   -3.1592    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -2.4568   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   -3.4857   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7579   -2.1085    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59227

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
35
34
29
2
4
26
23
3
14
25
18
12
33
10
21
9
15
20
31
24
13
27
22
8
17
30
7
19
6
16
5
32
11
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 0.27
11 0.27
12 0.18
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.14
2 -0.53
20 -0.15
21 -0.15
22 -0.11
3 -0.81
38 0.15
39 0.15
4 0.27
40 0.15
44 0.45
45 0.15
46 0.15
47 0.15
6 0.14
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 19 hydrophobe
1 2 donor
1 3 cation
5 1 18 20 21 22 rings
6 4 5 6 7 8 9 rings
6 8 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0000E75B00000001

> <PUBCHEM_MMFF94_ENERGY>
46.7692

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261120711737125826
10688039 33 18333449872025153877
11265709 11 18335988661669465773
11405975 8 18193833735417025824
11646440 116 18187375375882903267
11796584 16 17168135797747550715
12516196 113 18337672031188480755
12553582 1 18265916794316097295
12596602 18 17346322656039119434
12623949 98 18059588974687936158
12633257 1 16558749065774909267
12788726 201 18334590052270623784
12892183 10 18340477899105501140
12930653 34 18268146465862168102
13004483 165 18411978083581671027
13083527 12 18335987574536630413
13134695 92 18120658187256945317
13140716 1 17979066412678996696
133893 2 16444501002866027812
13540713 4 18057886849293905420
13544653 18 18260832635073895119
13583140 156 18059560357352022936
13955234 65 17547017781300171217
14178342 30 18263085413982121812
14341114 176 18272094893927871802
14341114 328 17060066981438442451
14787075 74 18115868667013221592
14790565 3 17111289070574746460
15042514 8 18337394851400865493
15183329 4 11314294058027805363
15352361 1 18336264638887765907
15885798 251 18408891767232473121
17349148 13 17385448712857084066
17492 89 18338232661859841530
17980427 23 17417542405991308673
1813 80 17749394792755363341
193927 3 17748835137063190491
20028762 73 18342454884989418014
20261772 1 18130503136688262894
20286276 3 18267870480365364454
20775438 99 11605956173874356969
21065198 57 18194962946611882052
21065199 12 18341326700491211208
21267235 1 18412266134612468694
221490 88 18268989800646183622
22182313 1 17773603723896209468
23402539 116 18409726292241947283
23558518 356 18261962825325999220
23559900 14 18336817602931382836
23845131 108 17690569581173333617
2838139 119 10303824158976625507
314173 85 18411144662336632991
314194 84 18192716872031975795
3421961 26 18194964269446167017
4409770 3 18262512582174511965
463206 1 18189617331384002507
5104073 3 18268418050352025392
5283173 99 18114446882767994805
56616090 89 18113330929514870124
5924683 9 18410854322262736305
59554788 248 17489301937155327172
59755656 520 17973998450102035589
6004065 56 18194115442522937059
653340 110 18339642226843835027
7164475 11 18334019388593479652
77188 2 18337391673051499397
79837 15 17908993101863897073
9709674 26 18126843789965057092

> <PUBCHEM_SHAPE_MULTIPOLES>
445.75
12.52
3.94
0.99
0.14
4.41
0.03
-9.36
4.19
-3.81
-0.12
-0.38
-0.05
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
927.594

> <PUBCHEM_SHAPE_VOLUME>
255.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
