46505641
  -OEChem-04162418573D

 75 78  0     1  0  0  0  0  0999 V2000
   -1.6523    1.3476   -2.1689 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939    1.3281    2.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -2.4324   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    5.3444   -0.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708   -2.1853   -0.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -3.3274   -2.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9830   -0.3484   -0.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    0.2884    0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641    1.6415    0.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -1.4502    1.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7605   -1.2788   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3053   -0.1689   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5739   -2.1857    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0892    0.5766   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3825   -1.3733    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    0.3849    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492   -0.4371   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9093   -2.0827   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    0.1440    1.6185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5266    1.1301   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328    1.1010    1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -1.2648    1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    2.5896    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -1.7950    1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    2.5546    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    3.5504   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    3.4803    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767    4.4763   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.4412   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -1.7579    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -2.4888   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039   -1.3315    1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -2.7931   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217   -1.6359    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -2.3665   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558    5.2510    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -2.6849   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1790   -2.4338   -0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2069   -1.8078    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1213   -0.8136    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1238    0.5423   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0546   -0.5954   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2700   -2.7585   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8706   -2.9153    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3746    1.1298    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7785    1.3148   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5680   -2.0806    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6408   -0.9168    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960    1.3190   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    0.6817    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877   -1.3939    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -0.6753   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2470   -2.8579   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7633   -1.4335   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6079   -2.5727   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    0.5070    2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -1.9682    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -1.2925    2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    1.7951    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    3.7002   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -0.9182    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786    3.3892    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    5.2378   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -2.8523   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993   -0.7603    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463   -3.3634   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4265   -1.2831    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    6.0460   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    4.3008   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688    5.4325    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2578   -1.9948   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3461   -3.5147   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393   -0.7291    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1262   -2.2243    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -1.9790   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 29  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 37  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 30  1  0  0  0  0
 10 61  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 59  1  0  0  0  0
 26 28  2  0  0  0  0
 26 60  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  2  0  0  0  0
 32 65  1  0  0  0  0
 33 35  2  0  0  0  0
 33 66  1  0  0  0  0
 34 35  1  0  0  0  0
 34 67  1  0  0  0  0
 35 37  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 38 39  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46505641

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
44
29
142
166
53
40
57
100
8
117
97
127
111
125
157
138
133
43
162
31
49
149
114
24
140
82
164
89
86
66
32
52
155
158
9
126
46
163
132
96
10
118
72
106
109
47
41
147
120
18
73
135
134
122
92
51
108
115
84
144
148
6
85
146
12
56
30
42
76
165
61
48
19
151
98
156
26
55
116
90
131
14
63
75
130
78
4
137
112
145
153
34
123
11
141
79
168
160
121
139
27
87
3
35
94
7
80
50
67
143
104
65
81
129
25
159
70
136
150
39
167
105
71
107
69
23
45
110
1
28
95
154
119
128
20
93
88
60
54
5
58
62
59
101
91
68
74
13
161
77
113
33
152
99
21
103
36
64
124
15
83
38
22
17
37
102
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.38
10 -0.55
14 0.27
15 0.27
16 0.27
17 0.3
19 0.36
2 -0.57
20 0.5
21 0.57
22 0.06
23 0.12
24 0.57
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.57
30 0.12
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.09
36 0.28
37 0.63
38 0.28
4 -0.36
5 -0.43
59 0.15
6 -0.57
60 0.15
61 0.37
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.81
8 -0.66
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 cation
5 8 9 19 20 21 rings
6 23 25 26 27 28 29 rings
6 30 31 32 33 34 35 rings
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
8

> <PUBCHEM_CONFORMER_ID>
02C59EA900000002

> <PUBCHEM_MMFF94_ENERGY>
118.6812

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.824

> <PUBCHEM_SHAPE_FINGERPRINT>
11607047 141 18201442510811418353
11621639 148 18340480149794770178
12522641 126 18269832172376116191
12522641 33 18189894412666938141
12522641 68 17251473470227145493
12788726 201 17684372750692014920
12977781 61 17752504293549437747
13540713 4 17896894351037248563
14068700 675 18201160957654897320
15064986 96 18189051069741420289
15198563 99 18193000313850611700
15264996 44 18271542940229984596
15320294 125 12319159661593941656
15439362 3 18264486359220797237
15444296 7 17988916808155271967
15979999 66 18335701620088436621
21033648 29 8501783953732625270
21344244 246 18339083794958774993
24771750 20 18262806296873742429
25019877 29 16845292696658608982
255183 451 18411699885659940661
3411729 13 18115579500130171585
4017518 198 17980209896652156100
46194498 28 18335409184866538325
54076057 127 18264212577616606419

> <PUBCHEM_SHAPE_MULTIPOLES>
757.18
23.35
6.38
1.68
29.89
9.95
-0.29
-25.72
9.88
-13.8
1.94
-0.2
-0.13
1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1589.069

> <PUBCHEM_SHAPE_VOLUME>
430.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$