60187015
  -OEChem-04252408413D

 72 77  0     1  0  0  0  0  0999 V2000
    1.1310   -4.3575   -0.1316 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -1.8278   -1.5543 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572    3.8758   -0.3825 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    4.3560    1.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -4.8180   -1.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -5.2732    0.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    3.6976   -0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0881   -0.5572   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    1.9012    0.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -3.0324   -0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620    2.0293    0.1484 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    1.8572   -0.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -0.4544    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -1.6463    1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -0.9849   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    0.5553    0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    0.2799    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577    1.6586    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    2.6300    0.5018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2131   -2.5360    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -1.9203   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959   -0.1954   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396    0.9210   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    3.3081    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    2.5775   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -1.4587   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2153    0.8330   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -3.5383    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9429   -1.5621   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7534   -0.4317   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -3.4332    1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -2.9958   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    2.3727   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131   -2.3487   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -2.7861    1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658   -2.2438    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    1.5023   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    3.7509   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8648    0.6386   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    2.0100   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    4.2586   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099    3.3882   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -2.2805    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -1.2822    2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -0.1500   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -1.5375   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    0.7222    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    0.1430    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    3.3965   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -3.3771    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -1.9868    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -1.3565   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -2.3221   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    2.9805    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    2.6128    2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    3.7530    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610   -2.3577   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895    1.7511   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3726   -2.5403   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402    0.8454   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547    4.7771    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -3.8450    2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757   -3.0638   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -2.7030    2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033   -1.7384    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    0.4304   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    4.4743   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9013    0.3534   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5596    1.3297   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8570    1.1100    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    1.3321   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    5.3313   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 34  1  0  0  0  0
  3 42  1  0  0  0  0
  4 24  1  0  0  0  0
  4 61  1  0  0  0  0
  7 25  2  0  0  0  0
  8 30  1  0  0  0  0
  8 39  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 18  1  0  0  0  0
 11 23  1  0  0  0  0
 11 54  1  0  0  0  0
 12 25  1  0  0  0  0
 12 33  1  0  0  0  0
 12 60  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 21  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 29  2  0  0  0  0
 26 57  1  0  0  0  0
 27 30  2  0  0  0  0
 27 58  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 31 35  1  0  0  0  0
 31 62  1  0  0  0  0
 32 34  2  0  0  0  0
 32 63  1  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 40  1  0  0  0  0
 37 66  1  0  0  0  0
 38 41  2  0  0  0  0
 38 67  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
 40 42  2  0  0  0  0
 40 71  1  0  0  0  0
 41 42  1  0  0  0  0
 41 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60187015

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
138
67
137
109
74
132
129
82
154
44
64
85
14
139
79
145
96
130
127
131
123
29
46
61
72
53
76
141
69
71
52
151
68
101
90
105
19
20
80
40
39
92
111
41
102
121
78
93
9
152
73
4
16
142
135
48
77
45
66
8
2
116
133
144
26
149
70
51
35
65
43
150
11
24
33
99
34
128
81
83
106
6
49
56
153
94
95
100
5
25
59
91
38
88
103
89
87
30
50
63
147
136
115
31
7
32
57
118
37
84
23
47
155
146
3
97
140
42
143
75
98
62
110
36
107
124
120
104
22
58
108
114
13
122
119
112
55
27
86
148
54
125
60
117
113
18
126
28
10
17
134
12
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 1.45
10 -0.85
11 0.03
12 -0.55
13 0.18
16 0.3
17 -0.18
18 -0.33
19 0.48
2 -0.19
20 0.36
21 0.36
23 -0.15
24 0.28
25 0.69
26 -0.15
27 -0.15
28 -0.01
29 -0.15
3 -0.19
30 0.08
31 -0.15
32 -0.15
33 0.12
34 0.19
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.28
4 -0.68
40 -0.15
41 -0.15
42 0.19
5 -0.65
54 0.27
57 0.15
58 0.15
59 0.15
6 -0.65
60 0.37
61 0.4
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.57
71 0.15
72 0.15
8 -0.36
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 11 cation
1 11 donor
1 12 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 11 17 18 22 23 rings
6 10 13 14 15 20 21 rings
6 22 23 26 27 29 30 rings
6 28 31 32 34 35 36 rings
6 33 37 38 40 41 42 rings
6 9 13 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0396618700000001

> <PUBCHEM_MMFF94_ENERGY>
108.7455

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.319

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18337670798907874525
10290309 65 17831878097560802785
10675989 125 18409728486495325928
10677394 325 18125415726430170655
11135609 187 18337388348319154585
11135926 11 18337947996202108021
11227688 84 18125712638374209759
11763715 3 17545624261190616607
12440605 4 18198362688273937929
12522641 33 18335982068414813661
12977781 61 17604166912061007179
1361 2 18409448089956489298
14028597 1 17844833506343844377
14117953 113 18410575098592433956
14725015 67 18188762852330517338
15001296 14 18408600379112924022
15082195 135 18339928121390164730
15320467 1 18050010197211520596
15351339 4 18194109935689119970
15400415 2 18265617761371630004
15439362 3 18335416885774392605
15444296 7 18060408111008481830
15815584 197 18193299565844451759
15890870 6 18338799043207322052
15927050 60 18195525028745065662
15961568 22 18050566240752619522
16067689 302 18340210791185344455
17852330 134 18192127358423326269
21133410 38 18200051584840394752
21344244 246 18410009974958442231
23559900 14 18268977719061396699
24771750 20 18261964041429557151
283562 15 18271817838816076073
3383291 50 18124035894849729736
4017518 198 18268719475478141260
4149490 64 18187367636974178403
45266715 3 18339932596819466716
469060 322 18050851014126635634
5265222 85 17686066393081913357
6669772 16 18337110167291891430
6700243 42 17051631257710957990
99344 41 18337951289518974685
9961470 85 18267865163644108616

> <PUBCHEM_SHAPE_MULTIPOLES>
804.37
16.63
7.39
1.3
20.79
1.22
0.4
-6.63
-4.99
-12.13
0.7
-0.34
0.41
-2.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1752.621

> <PUBCHEM_SHAPE_VOLUME>
443.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$