65267994
  -OEChem-05092402163D

 31 32  0     0  0  0  0  0  0999 V2000
   -0.7762   -2.4027    0.2494 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665   -0.3889   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    0.0494   -0.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -2.0483    0.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439    1.0838   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    0.9748   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893    0.2724   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354    0.6903    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -0.7596    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -0.7264    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -0.0814    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -0.8233   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    1.2844    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -0.1995   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    1.9084    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218    1.1664   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    2.1396   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    1.3723   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    1.5973    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650   -0.8057   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    0.4752   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    0.5415   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752   -0.3692    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2152    0.8736    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    1.2804    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -1.1151    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -1.8876   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    1.8879    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -0.7764   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    2.9716    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922    1.6523   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65267994

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
15
11
2
14
5
12
7
8
9
13
6
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.18
10 0.46
11 0.05
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.85
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.51
6 0.37
9 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
3 2 3 9 cation
3 3 4 10 cation
3 5 7 8 hydrophobe
5 1 3 4 9 10 rings
6 11 12 13 14 15 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>
03E3E91A00000001

> <PUBCHEM_MMFF94_ENERGY>
28.5839

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.676

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18334582360327335012
10608611 8 18196090165221299760
11471102 20 18413107247579152180
11543360 7 16558743555136397501
11796584 16 13758354445076171581
122479 349 18334579091741152202
12500047 106 18339078310776148274
12596602 18 14996289132006890300
12644460 14 18187363164800231202
12730499 353 18409738339477850955
13081056 2 18409167692721307197
13583140 156 16443334408470666865
14123255 52 18408318882697955771
1420 369 9223234061109785933
14252887 29 10737280221563819544
14528608 73 18412535510233647221
15196674 1 18410856594004802688
17834072 32 18337113496197884068
17834072 33 18131626803306589397
17834072 8 18343028779003558988
18186145 218 18411695482764327260
193927 3 11311777323330182381
20300324 65 17489869332648143849
20374829 77 11095884848125560885
204376 136 18408042914122630171
20645477 56 18261392277670409468
20645477 70 17988648454541027350
20871999 31 17203037586705193351
21033648 29 18187350031038536253
212847 35 18334013887362384636
21524375 3 18409728447957002623
21652331 79 18407758118967661021
231179 274 18040992916924626973
23402539 116 18202559587932158325
23402655 69 18202565111687355852
23559900 14 18272371993055314898
25 1 18411979148243125394
293599 30 18408889555303216684
314173 85 9007061274917215207
335352 9 18410293597756580174
351380 180 18342454837506510716
3545911 37 18409171021241567329
4047638 21 18410858759195821066
42 15 10809343325986545181
449060 50 18334298647851783743
465052 167 8214135278854847993
474 4 18409166636212041333
495365 180 17560791178598275296
4990 188 17846500318030293815
5104073 3 18335698403526710290
633830 44 18343018878576680919
76465 3 11023566661548098260

> <PUBCHEM_SHAPE_MULTIPOLES>
318.18
11.6
1.98
0.84
6.98
0.77
-0.02
-6
-0.96
-0.69
0.23
0.96
-0.09
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.458

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$