60961
  -OEChem-06042102353D

 32 34  0     1  0  0  0  0  0999 V2000
    1.9998   -0.5205   -0.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    2.2652    1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    2.1355   -0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -2.6031   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -0.2591   -0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -1.8913    0.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.5466   -0.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890    0.8118   -0.2214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.4234    0.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170    0.9876    0.8516 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0575    0.4149   -0.3937 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1742    1.0172    0.4346 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3045   -0.2641   -0.3829 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7054   -1.4672    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    0.2870   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728   -1.5695    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -0.7403    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -0.4420    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253    1.7148   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    0.3255    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    1.1833   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    1.0958    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -0.1521   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -1.6864    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -1.3126    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    2.8579    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.0980   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -2.2408    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -2.7275   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792    2.7078   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -2.3596    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254   -1.1820    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60961

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.28
11 0.54
12 0.28
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.68
26 0.4
27 0.4
28 0.15
29 0.4
3 -0.68
30 0.15
31 0.4
32 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 9 cation
1 9 donor
3 5 6 16 cation
3 5 7 15 cation
3 7 8 19 cation
5 1 10 11 12 13 rings
5 5 6 15 16 17 rings
6 7 8 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0000EE2100000003

> <PUBCHEM_MMFF94_ENERGY>
45.4453

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.743

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411133670945909061
1100329 8 16466424890892368250
11578080 2 14260515609133465074
12403259 226 18410851058156091461
12403259 415 18333729092165081277
13134695 92 17702929350004185960
13581323 91 18334010626970348157
13675066 3 18271795792431537786
14866123 147 16902156989884220890
15196674 1 18408885135723827341
15219456 202 18341610434024640029
15442244 35 18338798901562610528
15536298 74 18409727352771938778
15653759 3 18408884044432973025
16945 1 18124301959631591968
17804303 29 18336268950697165159
18186145 218 18343027653031251493
19049666 15 18411979165480887168
19591789 44 18408885118507561179
200 152 17704062985199492941
20510252 161 18410576210498755969
20645477 70 18272374170065995446
21267235 1 18408612456560921330
21501502 16 18341044224386207014
23402539 116 18338508755453286871
23559900 14 18411133611296018614
3004659 81 17970355811403588526
3286 77 18413105056808260253
335352 9 18193555571490854949
474 4 16227745565742082476
5104073 3 18409731755276720913
633830 44 18261103059131460255
69090 78 18272366512139293559
7364860 26 18411419536075151686
77779 3 18408324384445547453
81228 2 17971466553763545435
9709674 26 18408326609297116250

> <PUBCHEM_SHAPE_MULTIPOLES>
342.63
8.13
2.33
0.82
1.98
0.08
0.06
1.4
-0.1
-1.07
0.14
-0.27
-0.16
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.243

> <PUBCHEM_SHAPE_VOLUME>
183.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
