72201042
  -OEChem-04192406553D

 41 44  0     1  0  0  0  0  0999 V2000
   -2.1820    1.5711   -0.1802 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.3332    2.0228    0.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -0.0367   -0.5057 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -0.6777    0.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254   -1.7162    0.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981    1.8126   -0.6411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6172    3.1359   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    1.0012    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601    3.0165   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    1.1934    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   -0.1739    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    1.1060    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -0.3124   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310   -1.3023    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    1.4495    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -0.9405   -0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    0.5255    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742   -1.5794   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398   -2.5691    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -2.7077   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451   -2.1975   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.6212   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855    1.3226   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    3.2379   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    4.0216   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -0.0627   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    1.1185    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862    3.4374    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496    3.5449   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777    1.9049    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    1.2535    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    2.8818    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    0.5580   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -1.2088    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    2.4029    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386    0.6725    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082   -1.6874   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -3.4476    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078   -3.6942   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -2.7274   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094   -3.5563   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72201042

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
89
104
12
44
72
56
97
75
26
91
61
52
79
14
39
99
65
108
25
85
28
30
36
10
17
98
35
38
68
93
73
70
47
54
50
95
9
20
19
29
77
22
106
71
110
101
51
31
74
109
15
8
64
7
43
2
84
105
5
58
103
41
90
88
87
46
66
59
86
42
55
21
48
100
102
57
34
3
37
13
53
63
11
62
60
96
49
92
6
33
81
107
69
27
78
40
83
32
4
23
45
94
67
76
16
82
80
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.81
10 0.41
11 -0.14
12 0.49
13 -0.15
14 -0.15
15 -0.14
16 -0.03
17 -0.18
18 -0.15
19 -0.15
2 -0.82
20 -0.15
21 -0.15
22 0.14
3 -0.58
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.6
40 0.15
41 0.15
5 -0.71
6 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 cation
1 2 donor
1 5 acceptor
3 2 3 12 cation
5 1 6 7 8 9 rings
5 4 5 16 21 22 rings
6 11 13 14 18 19 20 rings
6 3 4 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
044DB35200000001

> <PUBCHEM_MMFF94_ENERGY>
53.6513

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18338248097697510102
108634 29 18114467880636440026
10968037 57 18412270519235741467
11552529 35 18059856142890361881
12363563 72 18261965132045294529
12596602 18 16271646792584395978
12623949 98 17988373636426022054
12892183 10 17917991697966607464
13255334 9 18411705357158060114
13402501 40 18411138038954250187
13533116 47 18200031875825881313
13544653 18 18343587369106589577
13911882 115 18343021103860097082
14429115 67 18343025531739413455
1454969 45 18265333005313757140
14681488 357 17987819439684684294
14790565 3 17473263657515969188
14848178 5 18410852200638458727
14866123 147 18267308634587946489
14950920 106 17131834269883128899
15052358 14 18115012036429691261
15352361 1 18409730685808835759
17857418 61 18411419501003295786
17959699 21 8358258150574013460
1813 80 17676210190651391341
19141452 34 18339649928079451449
20403669 9 18410577266696733239
21315759 227 17825385438839626299
21673915 165 18341611542252919898
221490 88 18341612560835272300
22620623 9 17240749645816411573
23559900 14 18410848867596644329
23572383 38 18336538438778972307
3004659 81 17967531310962558173
312425 54 18131072597642923505
316301 35 18337668595383637642
339767 52 18337662126782854203
3421961 26 18339922748237988177
38570 142 14260216778557785136
46194498 28 17242446360056693301
5104073 3 18130787832652802808
5207 123 18408318921917034237
5365585 94 18188218688316330467
56633871 153 18339376214361547243
5924683 9 18343584015043060521
613672 6 18262230144454635923
7970288 3 18338515369471274955
8863177 126 18270401582134787438
9709674 26 18409450279999601977

> <PUBCHEM_SHAPE_MULTIPOLES>
427.84
12.83
3.8
0.98
0.34
0.36
0.04
-11.08
0.55
-0.85
-0.72
0.03
-0.04
1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
931.027

> <PUBCHEM_SHAPE_VOLUME>
233.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$