46943077
  -OEChem-04262415083D

 65 70  0     1  0  0  0  0  0999 V2000
   -0.3046   -4.1040   -0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -6.5590   -1.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -2.9294    0.2925 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4704   -2.0384    0.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -1.7665    1.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -0.0034   -1.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747    1.3526   -0.9839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683    0.6886    0.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -2.6791   -0.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9624   -2.2579    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295   -4.3871    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089   -4.7676   -0.6738 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2936   -2.5424    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -6.2664   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395   -1.1768    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -0.8483   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   -2.5519    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901   -0.6980    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -1.0076   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.0810    1.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    0.4540   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028    0.2576   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    1.1841    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.3535    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    1.0721   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753    2.6660   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    1.7437    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776    3.0881    0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    3.5089   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346    2.0664    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1798    2.4634   -0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837    4.3532    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852    4.7738   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    5.1960   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8533    3.1087    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0983    3.5058   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9351    3.8283    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -2.3539   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -2.5156    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -1.1685    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543   -4.8894   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -4.7281    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -4.4691   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775   -2.6027    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367   -3.2426    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -6.8318   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -6.5874    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749   -3.4934    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789   -1.8536   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -0.1989    2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -7.5188   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702    0.3721   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081    2.0277    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    1.8130   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092    0.0217    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1332    2.4436    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404    3.1956   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8802    1.5138    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5703    2.2210   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0198    4.6820    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    5.4302   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814    6.1809   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5051    3.3598    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1679    4.0615   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6516    4.6387   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 51  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6 16  2  0  0  0  0
  6 25  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  2  0  0  0  0
  8 21  1  0  0  0  0
  8 27  1  0  0  0  0
  8 55  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  2  0  0  0  0
 20 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 56  1  0  0  0  0
 29 33  2  0  0  0  0
 29 57  1  0  0  0  0
 30 35  1  0  0  0  0
 30 58  1  0  0  0  0
 31 36  2  0  0  0  0
 31 59  1  0  0  0  0
 32 34  2  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 37  2  0  0  0  0
 35 63  1  0  0  0  0
 36 37  1  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46943077

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.56
10 0.27
11 0.27
12 0.28
13 0.41
14 0.28
15 -0.14
16 0.11
17 0.04
18 0.23
19 -0.15
2 -0.68
20 -0.15
21 0.41
22 -0.15
23 -0.15
25 0.47
27 0.1
28 -0.15
29 -0.15
3 -0.81
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
4 0.05
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.4
52 0.15
53 0.15
54 0.15
55 0.4
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.62
8 -0.6
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
1 8 cation
1 8 donor
3 4 5 17 cation
3 4 6 16 cation
3 6 7 25 cation
5 4 5 16 17 18 rings
6 1 3 9 10 11 12 rings
6 15 19 20 22 23 24 rings
6 26 28 29 32 33 34 rings
6 27 30 31 35 36 37 rings
6 6 7 16 18 21 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02CC4B6500000001

> <PUBCHEM_MMFF94_ENERGY>
107.9672

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18411705361342114995
10675989 125 18338235968915886592
10864689 126 18338524131542156228
11374522 174 18335713757513326676
11479125 193 18408326592159712353
11505856 67 18053657255099733623
11761917 116 8825232275980181773
11761917 142 17763175144455989144
11828042 163 18411708678218079724
12677640 9 17978511163348950805
12888983 3 17606950699795025149
13008946 62 18130516284010216279
13726171 33 18262799700221356872
13944108 23 18268148660944241576
14068700 686 18409736179547885163
14114211 80 18341896324227685651
14251764 75 18409730685798533264
14747282 140 18045779245902402245
15274700 147 17973723868404650725
15400415 2 18338795718860534024
15439362 3 18413109477137157902
15448158 71 18337099177167108362
155225 6 18410013242896343841
15968369 153 17324379879109645226
16096371 109 18264493875803384011
17899979 129 18410013217574634224
19053607 189 18339348751670769952
19302320 297 18335134238145075152
19304671 126 18060146436010678188
19309040 13 18342452651346876703
20691028 202 18340200899289956456
21792964 463 17771361772775279057
23191077 185 18265604563111034226
23522609 53 17488186981675019961
23569914 152 17986137162216081724
3534868 343 17342376281569371027
394071 54 18262802844099980301
397830 11 18262248712394809451
4408954 64 16811773921593080378
4760202 70 18272077320092393325
5047190 36 17968381272549628044
5109719 28 18339935857105884305
5219985 13 18411698820117771294
5364581 5 18334018268693529953
5951187 136 18343028753101977796
6058803 2 18120065512088946810
6176135 31 18335974320800564608
6201320 77 12893942764879501781
6700243 42 16465065414666327598
7808743 9 18048874388999911578
9896288 288 18046635778097167626

> <PUBCHEM_SHAPE_MULTIPOLES>
719.82
21.39
9.7
1.32
21.72
8.71
0.07
-44.91
2.92
-8.13
-3.34
0.35
-0.09
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1585.609

> <PUBCHEM_SHAPE_VOLUME>
383

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$