60373892
  -OEChem-05082404123D

 60 63  0     1  0  0  0  0  0999 V2000
   -4.0341   -2.0687   -1.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    1.6898   -0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -2.0594    0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.5696   -0.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577   -0.7338    0.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    2.9869   -1.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -1.6197   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -2.9055    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -0.8129   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -2.1410    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -2.7822   -0.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8352   -1.2389   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -3.2514    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611   -1.8456   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7730    0.2987   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    0.0767   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -2.2251    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212    1.6686    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560    2.1520   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    0.4062   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    2.1603    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537   -1.8957    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    2.6888   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452   -0.5800   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334    2.6660   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778    1.7676    1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576    2.8449    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    1.9180    2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    2.4486    1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    1.9562   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -2.4829   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -0.9676   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -3.2230    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -3.8113    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -0.5810   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    0.1254   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -1.3313    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -2.8320    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -3.6536   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -2.4978    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -4.1673    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165   -3.4879    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565   -0.6524    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712    0.0003   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    0.3321   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    0.8658   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -3.2586    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    2.3989   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766    1.6345    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033   -2.6650    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    2.8319   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137   -0.3941   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    3.3843   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438    1.3491    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    3.2573   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    1.6145    3.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    2.5543    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    3.0247   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648    1.4155   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8280    1.7632    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  1  0  0  0  0
  2 30  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6 23  1  0  0  0  0
  6 25  1  0  0  0  0
  6 53  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 17 22  2  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 27  2  0  0  0  0
 24 52  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60373892

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
29
119
43
32
153
79
38
99
26
24
111
121
123
41
80
30
131
98
150
27
87
54
46
37
53
109
86
100
104
65
60
114
50
45
33
69
5
157
62
20
142
88
9
96
40
128
84
149
152
55
10
101
139
73
137
36
92
90
158
56
57
143
124
76
83
71
63
72
47
161
6
35
89
125
135
21
116
58
18
85
97
49
22
7
129
8
19
113
120
133
160
146
141
127
122
61
94
147
34
17
13
93
67
156
15
105
59
12
82
2
107
154
77
151
148
44
48
39
140
42
11
95
106
115
108
117
102
132
23
110
91
31
75
66
52
144
103
112
51
134
4
28
155
159
130
25
136
74
16
138
145
81
68
64
14
1
126
118
70
78

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.37
11 0.33
12 0.1
14 0.57
15 0.3
16 -0.15
17 -0.15
18 0.18
19 -0.18
2 -0.36
20 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.3
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.81
30 0.28
4 -0.84
43 0.37
46 0.15
47 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.27
54 0.15
55 0.15
56 0.15
57 0.15
6 0.03
7 0.27
8 0.27
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
1 6 cation
1 6 donor
5 6 19 21 23 25 rings
6 12 16 17 20 22 24 rings
6 21 23 26 27 28 29 rings
6 3 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03993B8400000003

> <PUBCHEM_MMFF94_ENERGY>
83.0655

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.916

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18411984637411906761
11112241 14 16412633921708839488
11578080 2 12974755692546946046
11582403 64 16229972862471756181
12156800 1 18121182503504493643
12467345 10 18334296431495619910
12788726 201 18337105761330926018
13402501 40 18341610400118452341
13583140 156 17751945557101014066
13615921 28 17203891885833886353
14117953 113 17040343619530828748
14251757 5 18411698785594652171
14363568 33 17690010345711729217
14765038 42 18199767876865915737
14787075 74 18342451500464569501
14790565 3 17981332188137623529
14931854 50 18411411813412750319
14932702 115 18341337759721236384
17492 54 18194104241242519277
20905425 154 18055914540245278413
21049683 271 17906178699640637170
21623110 236 18341339898366945521
23419403 2 17559939060680278504
238918 7 17409058723782946360
3493558 16 17969510492486360342
392239 28 18268434529287211657
4112364 45 13050400748651418183
463206 1 18408610253116292776
469060 322 18116447014561958576
5171179 24 17916009355837122665
70251023 43 17913186922933329543

> <PUBCHEM_SHAPE_MULTIPOLES>
585.72
10.95
4.71
1.51
13.81
0.12
-0.48
-0.08
3.09
-2.63
-0.5
-0.98
-0.55
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1254.206

> <PUBCHEM_SHAPE_VOLUME>
325.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$