146152963
  -OEChem-06142410173D

 55 57  0     1  0  0  0  0  0999 V2000
   -1.9751   -1.6340   -1.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    1.6552   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    0.4928    0.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -0.7378    0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -2.0982    0.5488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -1.8275    1.5456 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    0.0845    0.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456    1.0284   -1.4515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594   -0.9834    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -0.0385   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586    1.0008    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -1.1587   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -0.0932    1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -1.2160   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    1.5422    0.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0531   -0.7737    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -1.0916   -0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1218    0.3985    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    2.0992    2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235    1.0398    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9337    0.7015   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965    0.1148   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446   -0.7978   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5120    2.0511   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7454   -2.2901   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0324   -0.6223    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9857    3.1537   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -0.4672   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    0.7581   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747    1.8489    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    1.3343    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -1.4960   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169   -2.0232   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -0.8809    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    0.3354    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -0.6991   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389   -2.2847   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807    2.3760    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938    0.3067    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -1.2830    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3144    1.1332    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7623    0.5336    1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    1.3015    2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    2.7154    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    2.7512    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7386   -0.0347   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    0.6085   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7878   -0.5769   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -2.4563   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6342   -2.9283   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -2.6082    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3777    0.4139    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123   -1.2719    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -0.8668    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4059    4.1318   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  3  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152963

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.27
11 0.27
12 0.3
13 0.3
14 0.09
15 0.45
16 0.06
17 0.57
18 0.09
2 -0.02
20 0.3
21 0.2
22 0.34
23 0.18
24 -0.2
27 -0.18
3 -0.81
4 -0.66
5 -0.21
55 0.18
6 -0.21
7 -0.57
8 -0.41
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 27 hydrophobe
1 3 cation
3 23 25 26 hydrophobe
3 7 8 22 cation
5 2 7 8 20 22 rings
6 3 4 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61E0300000003

> <PUBCHEM_MMFF94_ENERGY>
34.4951

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10577160 183 17703498914233766791
10580692 12 18260266317739688607
10669705 176 18411412917942148687
10674148 151 17822007614954839320
10763959 59 18341330080530759465
10864689 126 18272079462717630049
11089746 13 14979960293649879451
11115154 58 17531257136920451004
11135926 11 17060628789600521831
11315181 36 10087645897434072655
11724838 91 10519981578582670042
12166972 35 18263369242595986453
12838862 33 17346308298754264950
13782708 43 18128256890283446607
13899415 154 13912322400119967574
13914758 101 18261114053878420787
14765038 42 15430034345262876929
14856354 85 16950565528118479987
14933364 13 18186522137394548853
15142383 8 18342173367510348780
15183329 4 17561090214931381020
15475509 8 17603871091729951356
190975 80 11314317148431313069
19841028 212 18335137533003131114
20105231 36 13840268056981905744
20281389 69 18201158862159009211
20567600 234 11887951052129036482
21033648 29 18341600564949566297
21223535 225 16916799435808695361
21344244 78 8645672600132704844
21792938 703 15068633707813032179
21792965 78 17915172426226212046
21814621 53 18336265746646080536
21859007 373 18130494275849231368
22149856 69 12829480399070298309
2260408 40 14635428218170737249
22896161 15 9727631709005840551
23559900 14 16629964476971373632
2747138 104 12540695916255088629
2838139 119 17632297882951247889
3004659 81 17488756695827151364
335352 9 17704075135577603324
34797466 226 17023188288228226990
4058900 60 18409736132170791507
4098825 35 18113899355804398814
4144715 1 17970073446729434945
474113 269 17917147174969529054
5758199 1 15574713612351431937
59755656 215 18060144231984995526
59755656 520 18261672683549267475
6004065 56 12679170631166150874
6086070 43 17632280299339008163
8988823 20 12823306697642216590
9689198 14 17312825978516920509

> <PUBCHEM_SHAPE_MULTIPOLES>
514.02
25.76
2.45
1.39
9.17
0.7
-0.25
3.46
4.5
3.11
0.1
-0.14
0.32
2.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1046.445

> <PUBCHEM_SHAPE_VOLUME>
299.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
