3014570
  -OEChem-12282221443D

 27 27  0     0  0  0  0  0  0999 V2000
    0.3813   -0.0458    0.1870 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449    0.1367   -1.1356 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -0.1315    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.0162   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -0.1521    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -0.0580    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -0.0495    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    1.1838    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -1.2143   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    1.2711   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121   -1.1269   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    0.1158   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2714    0.0546   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510   -1.0939    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    0.6639    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    0.6421    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -1.1006    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    0.9707   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -0.7767   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -0.7943   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    0.7608    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547   -0.9930    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    2.0901    0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -2.1870    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    2.2387   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4009   -2.0264   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4850    0.1838   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  3  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3014570

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
39
23
44
21
58
14
2
37
46
16
43
10
40
56
13
27
20
38
30
4
53
18
15
41
8
49
17
6
52
50
51
29
42
35
31
7
45
24
25
34
55
57
11
48
5
9
28
19
12
26
3
22
32
36
33
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 0.36
2 -0.56
20 0.36
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.27
5 0.41
6 -0.14
7 0.2
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 acceptor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
002DFFAA00000001

> <PUBCHEM_MMFF94_ENERGY>
16.3737

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 15791733035471832826
10680689 15 18413393150240000835
12507557 5 13551478059391926751
12596602 18 9295286128183992838
13214271 11 12396298158313110291
1420 363 16200153205562776342
14251718 22 18272652372509286556
14455015 7 15913332403149120382
14528608 73 18334015029929148084
15242439 84 17989203746245609824
15501527 16 14490477499783517638
17834072 33 18335419093118453492
17834076 25 17385442124798972298
17870717 6 18060704987352475391
200 152 15770056129159435650
20281389 69 15140678099089407524
20300324 65 18408884036080473705
20325693 3 18341892991907972739
20432913 95 13758362171843370140
204376 136 15647052664022535114
20645477 56 18340206298163827361
20645477 70 16630813205907089790
20767249 213 15430035461363243743
20828058 44 9727633908124106568
20871999 31 18341890784083864169
2297311 6 18202004343593216449
23402539 116 18334009489036175324
23402655 69 18187078417084593200
23403322 49 17203890760151293399
23557571 272 17846504694602500912
23559900 14 17988350568119569872
2916195 48 14273458110843494148
300161 21 17603580842440840896
351380 3 14333410039015469428
42 15 10663819689301097378
449060 50 14201397170883611386
49783359 22 12103846744026694660
542803 24 17675924292026761120
57265010 4 8574712420839586133
5924683 9 12108085408459742569

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
12.93
1.07
1.01
17.41
0.02
0.02
0.41
-5.16
-1.51
-0.07
0.35
-0.01
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.308

> <PUBCHEM_SHAPE_VOLUME>
150.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$