6621516
  -OEChem-04192417353D

 33 34  0     0  0  0  0  0  0999 V2000
    3.6309   -2.5875    0.3861 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    2.7169    1.2674 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -1.5987   -0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475    0.5662    0.7274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    0.3287    0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -1.7939    0.3856 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   -1.3559   -0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    0.0240   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674   -0.9154    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176   -0.1668   -1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4010   -0.2085   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -0.7142    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    0.5212   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -0.5216    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    1.1559    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.2634   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    1.7735   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    1.0240   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573    2.0155   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940    1.0673   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -0.7398    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082   -1.9639    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815    0.1276   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1506    0.4521   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -1.2095   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809    0.4865   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6815   -1.2289   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917   -0.0538    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    1.1723    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -0.6544    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162    2.6092   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    1.2398   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602    3.0177   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 15  2  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  2  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6621516

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 0.44
12 0.57
13 0.12
14 0.29
15 0.5
16 0.29
17 -0.15
18 -0.15
19 -0.15
2 -0.38
29 0.37
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
4 -0.49
5 -0.55
6 -0.51
7 -0.51
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
3 8 10 11 hydrophobe
5 1 6 7 14 16 rings
6 13 14 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0065094C00000001

> <PUBCHEM_MMFF94_ENERGY>
59.04

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.823

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18413103961723449062
11471102 20 18335140912318348854
12236239 1 18131353012131911427
12516196 113 18131348635486494473
12553582 1 18202289133983882523
12670545 2 18342461447545458679
12788726 201 17917160420263567601
128238 76 7853272239005310505
12916748 109 16008745819168971093
13533116 47 18413388726328766130
14178342 30 18123182403945223626
14251757 17 17677034755831945429
14573314 32 17822006497867508677
14576447 43 18410860928312652102
15183329 4 18335135354989669365
15442244 35 18266186020077559250
17349148 13 17632577162951542447
18186145 218 17603301566276525657
18222031 100 17132116866004649617
200 152 18413670201442737169
20369508 70 17989202685199108641
20626108 58 17130971222496767741
20645477 70 18334296457007317970
21250096 35 18272368681023587097
21267235 1 18339371781501727042
221357 26 18333722512623382541
23402539 116 17988641870371752333
23402655 69 18335423503770389188
23559900 14 18335983168263941080
23596394 208 17967526852897281150
23622692 118 18268994194096845600
25147074 1 18270697367320166304
2871803 45 18407763625241802282
29717793 49 18131077012879807428
3004659 81 18334294249457301458
312423 11 18269009617134585912
33824 294 18334015016970302122
34934 24 18129658745964615324
351380 3 17846498149625736151
46194498 28 17458627869196155261
5281201 14 17748826315158036997
5283173 99 18188483571776510061
59755656 215 18408325506186418412
602551 16 15841546409604610302
7164475 11 18340771420890879880
7471813 234 18273208690680333704
960060 61 18341889723221706309

> <PUBCHEM_SHAPE_MULTIPOLES>
372.92
12.14
2.5
1.04
12.21
0.3
0.18
-3.84
2.88
-2.72
-0.63
0.77
0.31
-1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
750.203

> <PUBCHEM_SHAPE_VOLUME>
220.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$