63319329
  -OEChem-05012417163D

 35 37  0     0  0  0  0  0  0999 V2000
    0.5539   -0.8601   -0.3968 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    1.5311   -0.0986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   -1.9738    0.8929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321   -2.0891   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -3.2264    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -2.4893    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -0.8033   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239    0.3666   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    1.5146   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.3265   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    2.8288   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    0.3050   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    3.1675    1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.8180    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364    1.4075   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -0.8385    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    1.3870   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2914    0.2641   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -2.3717   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -3.0844    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -4.2308   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693   -2.9986   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -1.8656    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060    0.3857   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.8374   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309    3.6177   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    3.2065    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    4.1428    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.4198    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.6836    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    2.2935   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004    2.2444   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777    0.2603   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2387   -1.9883    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   -2.7736    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63319329

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
19
21
30
20
31
14
24
15
29
16
13
28
23
25
17
22
18
27
2
11
4
3
12
7
5
9
8
6
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.62
10 0.62
11 0.14
14 -0.15
15 -0.15
16 0.1
17 -0.15
18 -0.15
19 0.1
2 -0.62
20 0.1
21 0.1
22 0.1
23 0.1
24 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
35 0.4
4 -0.07
5 -0.2
6 -0.2
7 0.28
8 -0.15
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 3 cation
1 3 donor
3 1 2 10 cation
6 1 2 7 8 9 10 rings
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03C62D2100000001

> <PUBCHEM_MMFF94_ENERGY>
57.2526

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408884040539263797
11405975 8 18411704249420449449
11578080 2 17024288748822099700
12403259 226 18262796246877135685
12553582 1 17979934721442408774
12592029 89 18339361980671064688
12707595 3 18269563749362185670
12788726 201 17615691735214005890
12839892 36 18049991492059260778
13134695 92 18198048197603579604
13140716 1 18411142394562323753
13296908 3 18333736805936764231
13533116 47 18411984655124214049
13955234 65 18413388765046684825
14223421 5 18335984250474100781
14289901 80 18272366525118809561
14866123 147 16394088012264273027
15219456 202 18410012173802518573
15375462 6 18336831986845240709
15442244 35 18267588996429707281
15475509 84 18057062228369000241
15927050 60 18124874827661531990
17804303 29 18190186689549175679
19049666 15 18335140869252878169
20369508 70 18338513032480960887
20645477 70 18343582936763540087
20681651 13 17988367091433919667
20681677 274 18409166601989277707
20681677 76 18409725171228940605
21065198 57 18409450267715950261
21065201 7 17313103038746980249
21250096 35 18192710034154124042
21524375 3 17841714307529809612
21731228 192 17981595285043667896
221490 88 18335148587050795619
2255824 54 18413111666979362598
22943178 12 18260827107641019205
23366157 5 18113902662887200540
23419403 2 18045191896645694100
23557571 272 17530958099315791605
23559900 14 18333448733563206973
2748010 2 18334011700923383389
3084891 72 17329139170539888221
3091708 16 9144220974200734000
314173 41 18266186023882526790
335352 9 18120092780460703733
33824 294 18266463285416997211
3421961 26 18409731746465343442
458136 41 18194415591431732276
5104073 3 18410862062284161409
5493415 88 18337110047164747190
57672749 33 18342447120167405952
58807428 26 18053928817982579736
5902787 121 18262798437205201666
6049 1 18260268521242664397
621550 34 18264768946942067349
6442390 28 17907583871469386864
7364860 26 18412542111413660520
7808743 9 17257650548343422248
81228 2 17335067759012217156
8809292 202 18188217481366962859
9709674 26 18261396680376203035

> <PUBCHEM_SHAPE_MULTIPOLES>
355.49
7.87
3.66
0.88
6.43
0.31
-0.15
-2.1
-0.97
-4.88
-1
-0.14
0.22
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.883

> <PUBCHEM_SHAPE_VOLUME>
194.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$