3614032
  -OEChem-04192413153D

 34 36  0     0  0  0  0  0  0999 V2000
    0.0845   -1.8708   -0.5123 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329   -1.4288   -0.2164 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -0.4648   -0.1009 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3104   -0.4384   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    0.5828   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325   -0.2022    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382    0.6062   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575   -0.1757    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    0.8416    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    0.5988    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096    0.2524    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -1.0207   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    0.9831    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    0.1698    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    0.4992    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368    1.0674   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -1.4321   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    0.3452   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    1.5864   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    0.7470    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -0.9882    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012   -0.3467   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    1.3915   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8688    0.0633    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8274   -1.1732    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    1.8539    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473    0.7874    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    1.5467    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    2.0103    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019    1.2382    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646   -0.3817    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    0.3446   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6869    1.3146   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    1.9783   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
3614032

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
12
9
3
11
15
17
8
10
6
13
7
14
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.24
10 0.18
12 0.08
13 -0.15
14 -0.14
15 0.18
2 -0.08
28 0.15
29 0.15
3 -0.12
4 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
5 1 3 10 11 12 rings
5 2 11 12 13 14 rings
6 4 5 6 7 8 9 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>
1

> <PUBCHEM_CONFORMER_ID>
0037255000000001

> <PUBCHEM_MMFF94_ENERGY>
17.7526

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.466

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17275098445171174912
11287383 113 17603308167583302120
11471102 20 18272367551436755534
11543360 7 14764058012813037242
12236239 1 17203890743382711947
12507557 5 17167863075719030053
12507560 40 17749668502188810466
12596602 18 15863787305189729940
13214271 11 18113898269436181215
13288520 33 13542466475059991529
13583140 156 16878207740939630367
13675066 3 17967816041529961738
13760787 19 15195568983127102863
13760787 5 18201438043417708718
14123238 8 18040997353662799457
14341114 176 17095525080372173476
14911166 2 18060418040988278076
15219456 202 18260829254992863183
15375358 24 18259984851337075323
17834072 33 16702299061702570444
18186145 218 17846492660214407104
19026448 4 17603866667734437362
200 152 17846771902298584653
20279233 1 18114183016967111155
20325693 3 14764628612599071749
204376 136 18411981368646544798
20645477 56 18187642522331268455
20645477 70 18341609253157047398
22854114 59 18408605851127709675
231179 274 18335698334464354294
23402539 116 18410847785026891725
23402655 69 17989202629327239989
23557571 272 17385723560762495997
23559900 14 17168994365699364098
2916195 48 17386002905588642188
293599 30 18341333370554173364
296302 2 18186800274886394751
300161 21 17274815839948184472
3545911 37 18273498991767020555
4072396 5 18342161251565940498
449060 50 18260550030510268590
474 4 18131631205252428763
4990 188 16128380385010114188
5104073 3 18189334576321746241
542803 24 18261110772528889201
602551 16 16878235241567968875
633830 44 17916876724487856903
81539 233 18408322164396270606
9971528 1 16774076289461761416

> <PUBCHEM_SHAPE_MULTIPOLES>
331.99
11.58
1.38
1.09
1.71
0.54
0.06
-4.33
0.42
0.86
0.18
-0.98
-0.12
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.617

> <PUBCHEM_SHAPE_VOLUME>
195.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$