61120
  -OEChem-05132420113D

 40 41  0     0  0  0  0  0  0999 V2000
   -1.2576   -1.9924    0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -2.2256   -1.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    2.8677   -1.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -0.0721    0.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -0.5845   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -0.3028   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -1.1661    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795    0.5693   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -0.3028    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    0.6363    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -1.6947   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    0.7312    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    1.2026   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.1696    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    2.3110   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    2.2778    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942    2.8485    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058   -3.0316    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614   -3.2413    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    0.1728   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -1.2480   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596   -2.1620    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -1.3435    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.7019   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342    1.5667   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.6516    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -0.8438    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    0.8554   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247    0.2290    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.7259    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    0.7860   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    0.7466    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    2.6905    2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    3.7102    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -2.7422   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -3.9580   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -4.0308    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -3.5133    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851   -2.3174    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    2.3707   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 40  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61120

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.14
11 0.66
12 0.27
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 0.28
2 -0.57
3 -0.53
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.81
40 0.45
5 0.2
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 4 cation
6 10 13 14 15 16 17 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000EEC000000001

> <PUBCHEM_MMFF94_ENERGY>
46.109

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17331396983254962713
10764073 3 14901214275795918538
11582403 64 16445289198147610573
121448 382 18269539555953727877
12423570 1 15258550276334562094
12788726 201 18335687377786952915
13132413 78 17764883771969763113
13134695 92 17907580585930441767
14181834 199 17266945785094088703
14787075 74 18200013085212514829
14817 1 14493858274210110295
15490181 8 17912645705033740850
15852999 172 18195802960125109684
15906896 17 18338220596832327847
16945 1 18334574650602400447
17357779 13 18058438980066686311
1813 80 17909844454386042014
19765921 60 17982714291174676197
20097449 115 18050289472584915499
20510252 161 18339359785773919138
20600515 1 17626969790741042294
20645476 183 18266724801902092972
21041028 32 18051421965535472499
21330990 113 17486248679159245990
21524375 3 17983560919480670060
22112679 90 17978540794016822939
2255824 54 17261596175693303205
23419403 2 17912352423281747369
23557571 272 18271252737156807244
23598288 3 18340192051704792842
2748010 2 17987534640503149054
3071541 236 18339348669981650296
3250762 1 17984447168660562038
394222 165 17692512430813630993
4340502 62 18123194502953141649
4409770 3 18340194276028217647
474 4 17838614457575313712
5845 1 12278203887449366054
68521 5 18336547238881982126
7164475 11 18262244429679373278
7364860 26 16979832035782472116
81228 2 18266203749064630387
9981440 41 17559366121229187690

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
5.08
3.91
1.61
5.19
0.16
-0.06
-0.93
0.79
-5.78
0.32
-0.27
0.22
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.659

> <PUBCHEM_SHAPE_VOLUME>
209

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$