69021641
  -OEChem-04262409043D

 42 44  0     0  0  0  0  0  0999 V2000
    0.1805   -0.9673    0.2856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -1.9465   -0.7423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -1.4836    0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -2.9009   -1.7436 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1494   -0.6118    0.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    0.4127    2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    1.9126    1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -0.4856    1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734    2.3518    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -1.1436    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -1.6016   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658   -0.6949    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472    2.8010    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    2.3135   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -1.2551   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -2.0698   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    3.2118   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    2.7243   -1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    3.1735   -1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -0.0055   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -2.1834    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    0.2645   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -1.8160    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787    0.1901    3.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    0.1891    2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927    2.1608    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237    2.4952    2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -0.0859    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -1.2887   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -2.6908   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695   -0.2238    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    2.8318    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    1.9747   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    3.5598   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    2.6955   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    3.4926   -2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134    0.7347   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -3.1666    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    1.2234   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896   -2.5035    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -3.0243   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025   -3.3622   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  2  0  0  0  0
  4 16  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 22  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 19  2  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
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69021641

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
70
53
34
59
9
23
52
49
64
57
67
32
69
47
30
24
68
13
50
26
14
65
10
54
5
61
38
11
29
6
28
51
48
63
1
56
21
37
60
7
62
19
2
36
41
18
8
33
45
40
31
44
58
16
17
20
39
42
22
12
55
15
35
66
3
43
27
25
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.87
10 0.41
11 0.51
12 0.16
13 -0.15
14 -0.15
15 -0.14
16 0.72
17 -0.15
18 -0.15
19 -0.15
2 -0.62
20 -0.15
21 -0.15
22 0.16
23 0.16
28 0.4
3 -0.62
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
40 0.15
41 0.4
42 0.4
5 -0.62
6 0.14
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 4 donor
1 5 acceptor
4 2 3 4 16 cation
6 2 3 8 10 12 16 rings
6 5 15 20 21 22 23 rings
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
6

> <PUBCHEM_CONFORMER_ID>
041D2FC900000004

> <PUBCHEM_MMFF94_ENERGY>
73.0791

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18261974989886549308
10871710 139 18335437745940055916
11045515 52 18334569174672260879
11552529 35 18130227043484584178
11578080 2 18058991973932877833
12156800 1 17246905815298590572
12173636 292 17414163408204058441
12403814 3 18340778030945411939
12422481 6 17903955199989094833
12553582 1 18263661678555706574
13004483 165 18337668624920485155
133893 2 17974303315032120593
14142880 1 18198350541868586089
14251757 17 17971163002480763309
14910302 57 17702680847581214462
17357779 13 18339065068890854125
1813 80 18339376239556604175
18769570 83 18114740426692314869
21304303 282 16589968456867926645
2306618 200 18269832021493117378
23352939 185 18411976996828299207
23402539 116 18412541015923226182
23419403 2 17772722026971038945
445580 44 18262224548249256560
469060 322 18335700568264190280
7471813 234 18057314192092227790
81228 2 18266758903726320915
9925002 15 17199939269837770238

> <PUBCHEM_SHAPE_MULTIPOLES>
448.42
7.43
4.29
1.67
8.93
2.59
0.2
-6.25
0.46
-2.11
-1.83
-1.43
0.56
-1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
963.955

> <PUBCHEM_SHAPE_VOLUME>
238.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$