63231509
  -OEChem-04192422293D

 32 34  0     0  0  0  0  0  0999 V2000
    2.0459   -2.0263    0.6314 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -1.9448   -0.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744   -0.0800    1.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -0.1821   -0.7380 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622    1.0663    0.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329    1.8096   -0.4317 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -0.6690    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    0.2154   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -0.4060    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869   -1.3395   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    1.4044   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    0.7779   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560   -1.1638   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210    1.6726   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -0.2380    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420   -1.3182   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    0.5335    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    0.3789   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028   -0.5469   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8875    2.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668    1.1683   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563   -1.1078    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    2.1103   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    2.5924   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -2.0378   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.2681    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837   -0.6789   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666    1.9222   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    0.4206    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    0.8806    3.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591    0.6196    3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582    1.8992    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 21  3  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63231509

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.44
11 -0.15
12 0.1
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 0.07
19 -0.15
2 -0.15
20 0.28
21 0.48
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.36
4 -0.57
5 -0.9
6 -0.56
7 0.04
8 0.23
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 5 cation
1 5 donor
1 6 acceptor
5 1 4 7 8 10 rings
6 13 15 16 17 18 19 rings
6 7 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
03C4D61500000003

> <PUBCHEM_MMFF94_ENERGY>
71.0542

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.593

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17418093234502450794
11089746 13 18341607162040418764
11315181 36 17703514384948260640
11370993 144 16298389093347601400
11640471 11 18342186548042358546
12236239 1 18343295959580463911
12293681 160 17775565329981319003
12403259 327 16153431661936989344
12633257 1 15502383356351137469
12670546 177 14620515662032398160
12788726 201 17131554925679520089
12839892 36 13262690210098362873
13551218 46 12468627314010759384
14341114 176 14851605497020257084
14350574 20 11672061952193371788
14576447 43 10952056654323109436
15188451 53 14852183874712775857
15209289 33 8142088654163160116
15295992 7 17240772829617195420
17959699 21 18342173371256858641
1813 80 17836371449987555398
192875 21 18202004317660097072
19862831 5 18060703900567526222
20157964 124 18262235517696002431
20300324 65 16988851591763534322
20511986 3 18271227379279676860
20642791 239 18060415841928269017
20715895 44 18049998901384696469
20871999 31 16415482623613880521
21298829 104 18411700954637935269
21618674 57 16950277412642073920
21637258 2 10087633772097538669
22950370 63 9295298256823437550
23402539 116 17417809573788118446
23557571 272 15410901738410071970
23559900 14 16988555836131360362
2838139 119 18260259746666910845
2871803 45 13614520748892852389
3268164 11 16559039272119355224
3472631 163 18272369780556554741
351380 180 18040152907331918005
351380 3 8646767794115898709
4325135 7 18335983155922488031
465052 167 7997387465682695553
474 4 18334577931878481602
5104073 3 17604986095684747560
57724786 102 17386295393009271540
58807428 26 14418136197438906217
5924683 9 16226899998044395787
7970288 3 9943539491870479484
8272917 22 18261672580438072550

> <PUBCHEM_SHAPE_MULTIPOLES>
409.34
12.03
1.85
1.55
0.92
0.24
-1.14
-7.41
2.21
0.26
0.21
-1.11
-0.28
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.258

> <PUBCHEM_SHAPE_VOLUME>
225.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$