3000039
  -OEChem-05102422083D

 24 26  0     0  0  0  0  0  0999 V2000
   -3.1716   -1.4607   -0.3409 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    0.5517    0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.1820   -0.2763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    1.1146    0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -0.0406   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -0.7635   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    1.0503    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.0001   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103    0.1579    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    1.1757   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.1355    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893    0.3325    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452    1.2155   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066   -1.0957    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.0798    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    2.0851    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    2.0757   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -2.0622    0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184   -0.3213    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7216    0.0803   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390    1.3696    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    2.1298   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.9797    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6587    0.1105    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3000039

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.2
10 -0.15
11 -0.15
12 0.06
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
2 0.51
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.65
5 0.17
6 0.24
7 -0.3
8 0.05
9 0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
3 2 3 6 cation
5 1 2 4 6 9 rings
5 2 3 5 6 7 rings
6 8 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
002DC6E700000002

> <PUBCHEM_MMFF94_ENERGY>
35.1091

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.66

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343013419800042927
10616163 171 18341332300591255206
11401426 45 18272647956961159373
11471102 20 18334574646713524012
12107183 9 17689152314208918833
12236239 1 18409729560231875178
12251169 10 18410292497295119870
13167823 11 18409165519399342003
13675066 3 17967255299516596173
13760787 19 18410294739347494574
13760787 5 18410289220688708439
14144814 61 18410855460502675770
14325111 11 18410575093274125524
14943859 89 18412825798208818963
15196674 1 18410855498820011614
15242433 33 18410293622597825871
15342168 16 17314803003877397836
15442244 35 18265895744570486170
15536298 74 18412544323448282094
17834072 33 18410291449571181991
18186145 218 17603860122135602546
18522853 276 18343018891335046984
19050596 39 18410008853597431594
19422 9 18410012156337689258
200 152 18343298184626457783
20279233 1 15769777965607765574
20645477 70 18336546027833411238
21267235 1 18410301289420482234
212847 35 18343301461465166664
22485316 2 18411697707515253403
2255824 54 18040437703003968714
23048698 100 18334297556618932344
23402539 116 18131343099489992757
23402655 69 18409448085524339484
23463225 33 18410573963919435230
23557571 272 17560811982797955752
23559900 14 18273212036770775376
26918003 58 17894631460989886712
300161 21 18411410730706529092
3545911 37 18410294718046432500
42 15 18260548913533928426
4214541 1 18410011013976641285
42788 4 18408604751705720113
474 4 17750238187242010332
5104073 3 18410291453644526066
522135 26 18260267434731690374
5374978 207 18341888589360902888
537710 114 18342178873041484088
542803 24 16732986426838591749
57096353 35 18337954614060740134
58051976 100 18410575123365485087
69090 78 18411134740471802607
7364860 26 18342459188978411502
77779 3 18408887347241640106
8272917 22 18337956692609159294
9709674 26 18411143549619012542
9981440 41 17398671693307532760

> <PUBCHEM_SHAPE_MULTIPOLES>
297.6
9.79
1.43
0.66
2.58
0.14
-0.01
-0.52
0.15
-0.2
-0.04
-0.05
0.02
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.215

> <PUBCHEM_SHAPE_VOLUME>
165

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$