9915081
  -OEChem-06202408573D

 84 84  0     1  0  0  0  0  0999 V2000
   -4.3893    1.2338   -1.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091   -1.2760   -0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -4.9024    1.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -1.8178    1.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2709    3.9139   -1.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -1.2880   -1.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0599   -1.4472    0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046    0.1213    1.4924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    4.1492   -0.9874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -3.0325   -0.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    0.9500    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160   -0.4866    0.9756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2046    1.4711   -0.6727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8659    2.9717   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2665    1.2474    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7684    1.3899    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996   -0.6293    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8997    2.5153    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850    3.9593   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -3.0622   -0.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1880    0.0937   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048   -2.0416    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    0.2225   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -4.4608   -0.0410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4677    0.5122    1.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3810    2.3285    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315    3.6891    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1122   -1.0624   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3764    1.6543    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -5.4972   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2866    0.8693    2.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3558    3.6453   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5692    2.7162    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435   -0.9243   -1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197   -2.1417   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -1.6949   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -2.3325   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.5566   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888    1.0212    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216    1.6201    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -0.7410    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033    0.9174   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    3.1294   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092    3.2368   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888   -1.6893   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7901    0.9795   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4191    0.4132    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878    2.1919   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2426    1.6563    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3768    2.7606    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483    3.7131    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    4.9474   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -2.7412   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016   -0.1558   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3702   -0.7314    0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1707    0.4529    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012    1.0643   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -4.4188   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803    0.5755    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9313   -0.3428    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409    1.5511   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9625    2.1022    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7975    3.2325    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166    1.5031    2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6843    3.9910    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2777    4.5678    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    3.4456   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9541    4.7633   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6239   -1.2911   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3028   -1.9036   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -3.6661    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9231    1.5176   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -6.4660   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   -5.1989   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -5.6614   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8381    1.6989    2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3069    1.1573    2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3474    0.0137    3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0064    2.8540    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566   -0.1557   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -5.7706    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971   -2.4648   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -3.1094    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -0.7826   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 61  1  0  0  0  0
  2 17  2  0  0  0  0
  3 24  1  0  0  0  0
  3 81  1  0  0  0  0
  4 22  2  0  0  0  0
  5 32  2  0  0  0  0
  6 35  2  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 45  1  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  8 59  1  0  0  0  0
  9 19  1  0  0  0  0
  9 32  1  0  0  0  0
  9 68  1  0  0  0  0
 10 20  1  0  0  0  0
 10 35  1  0  0  0  0
 10 71  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 21  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 53  1  0  0  0  0
 21 23  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 23 28  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 30  1  0  0  0  0
 24 58  1  0  0  0  0
 25 29  1  0  0  0  0
 25 31  1  0  0  0  0
 25 60  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 34  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 33  2  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 33 79  1  0  0  0  0
 34 36  2  0  0  0  0
 34 80  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 82  1  0  0  0  0
 37 38  2  0  0  0  0
 37 83  1  0  0  0  0
 38 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9915081

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.68
10 -0.73
12 0.36
13 0.28
17 0.57
19 0.3
2 -0.57
20 0.36
22 0.57
24 0.28
25 0.44
28 0.14
29 -0.29
3 -0.68
32 0.62
33 -0.14
34 -0.29
35 0.62
36 -0.15
37 -0.14
38 -0.15
4 -0.57
45 0.37
5 -0.57
59 0.37
6 -0.57
61 0.4
68 0.37
7 -0.73
71 0.37
72 0.15
79 0.15
8 -0.73
80 0.15
81 0.4
82 0.15
83 0.15
84 0.15
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
3 18 26 27 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
16

> <PUBCHEM_CONFORMER_ID>
00974AC900000006

> <PUBCHEM_MMFF94_ENERGY>
67.007

> <PUBCHEM_FEATURE_SELFOVERLAP>
65.981

> <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 18187925023853259700
10369192 42 18336271133379575335
10625338 86 18408886231336243632
10838868 160 18339646616791262425
11061554 47 18343022195082879748
11621639 254 18342733031729282927
13165054 146 16702017617756229636
15320295 198 17987801938499658696
15604295 49 18413389852538703396
21133410 221 18199744911243215720
3918712 181 18338798888545917744
393628 179 18410008801920992557
44280117 145 17774158049397830879
54131252 71 17749100064391051840

> <PUBCHEM_SHAPE_MULTIPOLES>
726.88
41.29
6.77
1.55
165.63
3.22
-0.36
-57.85
-16.1
-6.46
1.37
-1.15
-0.29
5.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1430.399

> <PUBCHEM_SHAPE_VOLUME>
427.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
