29982268
  -OEChem-12252221433D

 69 73  0     0  0  0  0  0  0999 V2000
   -9.2110   -0.7270    0.6537 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0696    0.0042   -1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3358    0.1348    1.2646 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.0673    0.2984   -0.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -2.1053   -0.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144   -1.5071   -0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    0.6521    0.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539    0.3102   -0.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    4.8840    0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0838    1.3393    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0168   -0.5565    1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3402    0.9590   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2910   -0.9058    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9456    0.5778    2.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3408   -0.0334   -1.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -0.2542   -1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    0.8371   -1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -1.5500   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    0.6324   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -1.7547   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -0.6634   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -0.8773   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -2.5974    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -1.8214   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -2.3059    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   -3.8581    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130   -3.5665    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812   -4.3427    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557   -4.1104    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086   -0.1142   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    1.9819    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001    2.8068    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    2.5438   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058    1.6505   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    2.3681    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    4.0614   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    3.1859    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    4.4236    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0661    1.7675    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5057    2.0530    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4211    0.1261    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2508   -1.4589    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9689    0.3101   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1534    1.8782   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3397   -1.3703    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8680   -1.6525   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1137   -0.3166    3.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2516    1.2650    3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8940    1.0700    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077    0.7951   -2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7841   -0.8963   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    1.8514   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -2.4083   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    1.4960   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -2.7787   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -2.7354    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479   -0.8767   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -4.4733    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671   -5.3272    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857   -2.0183   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528   -4.2918    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2889   -3.4163    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -5.0618    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    3.6083   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0084    1.9981   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    1.3986    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    4.4729   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    2.8652    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    5.0989    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 22  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 56  1  0  0  0  0
  6 25  1  0  0  0  0
  6 30  1  0  0  0  0
  6 60  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  2  0  0  0  0
  8 30  2  0  0  0  0
  8 34  1  0  0  0  0
  9 36  1  0  0  0  0
  9 38  2  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  2  0  0  0  0
 18 53  1  0  0  0  0
 19 21  2  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 59  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 34  2  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 37  2  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 38  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
29982268

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
83
84
15
61
52
104
85
113
19
69
88
91
108
67
100
54
45
93
66
29
70
39
111
59
101
25
102
90
57
62
44
63
105
112
94
60
7
48
87
28
26
109
68
81
33
58
73
95
23
41
80
53
97
74
32
40
35
56
107
31
64
75
106
51
24
98
89
50
99
103
16
20
79
82
22
92
65
46
38
43
72
78
9
96
3
71
6
36
8
47
30
49
76
21
77
86
14
42
55
12
2
18
10
37
4
17
5
27
110
13
34
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.75
10 0.26
11 0.26
12 0.27
13 0.27
14 0.26
15 0.41
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.09
22 0.54
23 0.12
24 -0.15
25 0.1
26 -0.15
27 -0.14
28 -0.15
29 0.14
3 -0.02
30 0.72
31 0.31
33 -0.15
34 0.16
35 -0.15
36 0.16
37 -0.15
38 0.16
4 -0.81
5 -0.55
52 0.15
53 0.15
54 0.15
55 0.15
56 0.37
57 0.15
58 0.15
59 0.15
6 -0.6
60 0.4
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.62
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 anion
1 2 acceptor
1 4 cation
1 5 donor
1 6 donor
1 7 acceptor
1 9 acceptor
4 6 7 8 30 cation
6 16 17 18 19 20 21 rings
6 23 24 25 26 27 28 rings
6 3 4 10 11 12 13 rings
6 7 8 30 31 33 34 rings
6 9 32 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
01C97E3C00000001

> <PUBCHEM_MMFF94_ENERGY>
129.5343

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.972

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18113899382434267046
10190108 129 18408889550544727565
10675989 125 18270674407042498648
11115154 58 17489878154769653800
11456790 92 18261664888188068904
12522641 24 18411982490049383173
12717326 120 15575580066601173585
13111901 25 17988369165855833209
13383668 362 17896617266013011851
13512321 179 17918003754582846841
13947947 74 18270681004391774876
14114211 68 18114759191821195758
14849402 71 18412263952310113885
15264996 151 18335417911892430912
15326921 28 16042777112756792808
15328829 1 17561090215353355137
15400415 2 17761197122373131108
15419008 91 17241033324443264999
15439362 3 17981317113240465672
19304671 126 17988370381753570804
20156587 191 18188759549786042989
21781055 127 16773523174324493335
21927370 108 18123466077713743610
22033318 11 17986691285299670265
23191077 185 17201345520030229141
23522609 53 18059859480507361655
3178227 256 18409449215185361512
394071 54 18273497862116860183
397830 11 17967814947099453823
437795 51 18259985972355311611
44426701 97 17095815390043917589
5109719 28 18408603677531386102
5776283 40 18120654889113030284
58083652 198 18337379432372963711
5911458 16 17846789507433088329

> <PUBCHEM_SHAPE_MULTIPOLES>
735.42
24.49
5.85
1.58
53.91
1.27
-0.29
2.04
-8.21
-14.29
-2.33
3.35
-0.07
-1.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1596.848

> <PUBCHEM_SHAPE_VOLUME>
399.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$