68617
  -OEChem-04162403243D

 37 39  0     1  0  0  0  0  0999 V2000
   -3.2742    0.9409   -2.5357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574   -0.0587   -0.4728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    1.7872   -1.0200 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    0.1242    1.2080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7143    1.5897    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    0.9883    0.2006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2278    1.6699    1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -0.8229    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -0.4196   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    0.0837    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -2.1603    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -1.3415   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.4785   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -0.3480    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796   -3.0634   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -2.6526   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    3.1397   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    0.4411   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -0.3853    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    0.0092   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -0.2232    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    2.1237    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    2.1258    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    0.9193    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    2.7030    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    1.1445    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    1.3547   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -2.5160    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -1.0391   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    0.8068   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427   -0.6584    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -4.0882   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -3.3532   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.7632   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    3.1675   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    3.6190   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -0.7246    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68617

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.27
18 0.18
19 -0.15
2 -0.18
20 0.18
27 0.36
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
37 0.15
4 0.29
6 0.41
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 cation
1 3 donor
6 10 13 14 18 19 20 rings
6 4 5 6 7 8 9 rings
6 8 9 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00010C0900000001

> <PUBCHEM_MMFF94_ENERGY>
52.2012

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.392

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17978536417545713040
10646746 165 16732695056236365829
11759241 127 18114455786118901255
12236239 1 17132114624015676203
12553582 1 17914619354070407758
12670546 177 18261671566915182207
12730499 353 18339650056732778515
13134695 92 18129653102672909584
13533116 47 18201722856217024179
13836976 161 18413105091247256206
13911987 19 18123765393895060616
14739800 52 15647626686913608548
14863182 85 17917987261808566510
14866123 147 10082925658722433845
15502722 9 18411422812581310620
15961568 22 17096373997738196213
16752209 62 15697999592506291425
16945 1 18343587313398459466
17134986 127 18193286414881528940
1813 80 17629777677335039822
18186145 218 18114740417849036337
19786989 88 18335985358364699176
20361792 2 17773588313347906819
20645477 70 18412259519566247835
20671657 53 18123192303338873382
20715895 44 12686741787459294351
21639500 275 18343299283963953970
22112679 90 16916792829388974683
2255824 54 18060418023497237666
23114952 82 18333737896499741908
23419403 2 17322451142351431586
23526113 38 17969510303112510883
23557571 272 17169289185402564763
23559900 14 17821727208734116235
23598288 3 17272859697225408705
23598291 2 17631470993866014577
238 59 18337657663952994943
2748010 2 18125736809837903386
3060560 45 18270960258089145600
312423 11 17988936526560682393
3323516 105 18411135823188709115
458136 41 18268451172454249818
46194498 28 18334013874013090863
5281201 14 18334573495583356125
57527585 21 18042108998948260589
59682541 52 18127385906002953189
6049 1 17968669224204118433
633830 44 17702399522400948560
7471813 234 17916579826383553250
77492 1 17132115727859168667
81228 2 17260186593275856858
8272917 22 18342465824412356673
9981440 41 15117284008854491440

> <PUBCHEM_SHAPE_MULTIPOLES>
410.35
8.12
2.82
1.69
8.8
0.46
-0.38
-0.96
-2.47
-4.71
-0.82
1.18
-0.54
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.203

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$