70737510
  -OEChem-04262404043D

 35 36  0     1  0  0  0  0  0999 V2000
    2.5550    1.9351    1.4679 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    1.9686   -1.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -1.4891   -0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.2105   -0.1607 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7626   -0.0571   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7986   -1.0347    1.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -0.7118    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.1614    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260    1.4260   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    0.5350    0.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2186    1.1294   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -0.3106   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    1.5007   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315   -0.7576    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.5370    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -1.4299   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546    0.2654    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -1.7015   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199   -0.8540   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.2375    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986   -1.6212    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.7398    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340   -1.8114   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    1.9457    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    2.1254   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    1.0152    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    1.1944   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0799    1.5290   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393    2.5275   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -2.0982   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875   -0.4305    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559   -1.8717    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709    0.9161    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805   -2.5714   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845   -1.0653   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70737510

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
170
145
110
72
160
91
149
95
124
158
59
35
139
56
167
161
99
32
87
169
78
44
142
153
143
106
104
130
98
46
102
107
151
67
148
34
144
165
81
82
128
141
52
171
138
164
24
38
137
90
125
127
5
129
115
93
19
39
47
88
77
109
134
118
123
49
132
12
114
85
64
68
16
116
112
7
113
75
101
71
30
163
150
152
58
159
76
51
96
70
31
146
79
136
57
120
22
86
133
100
66
84
53
43
13
80
166
94
119
27
147
25
105
37
117
83
155
89
55
140
168
97
15
40
65
60
69
33
62
156
21
61
54
50
63
29
28
111
126
3
73
162
45
103
121
14
74
41
154
9
11
18
42
108
131
23
48
17
26
122
36
92
20
6
157
10
8
4
2
135

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.33
11 0.57
12 0.12
14 0.57
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
3 -0.57
30 0.15
31 0.37
32 0.37
33 0.15
34 0.15
35 0.15
4 -0.81
5 -0.48
6 -0.8
7 0.27
8 0.3
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 donor
6 12 15 16 17 18 19 rings
6 4 5 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
04375E6600000001

> <PUBCHEM_MMFF94_ENERGY>
69.5745

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18131346389476983384
11552529 35 17059203920877393383
11806522 49 18412262843733531582
12032990 46 18335425651100984765
12236239 1 15195562395296123450
12403259 415 18410289220346252209
12670546 56 16558460916155017120
13167823 11 17846777429399742679
13544653 18 18341896298732136305
13583140 156 17489292127481963141
13675066 3 18410574006995669721
13862211 1 18260261958168860042
14252887 29 18411140238325113426
14289901 80 17775560966225681827
14341114 176 17846787294812663872
15196674 1 18335421257449843204
15536298 74 18413106186210728481
15788980 27 18341894091198125919
15848700 24 18334011696633456836
15848702 151 18059860523646389742
16752209 62 17095511868810099841
17349148 13 18259985993666344707
17357779 13 18261099773217858501
17844677 252 18202568366893128417
18186145 218 18334288739204119201
18785283 64 18200018690356125432
19141452 34 18272091617268875047
193927 3 18041573519768719419
200 152 17560795507181517346
20374829 77 18334854961912057590
20645477 70 17988076686687379422
20871999 31 17749115465198964356
21033648 29 18342726421405732281
21065201 7 18040991808886472257
21267235 1 18261684726536760531
22854114 59 18131627885701644832
23402539 116 18261106344591635078
23532345 42 18187078468703361088
23557571 272 18260545585393457245
23559900 14 18411132520263893392
26918003 58 17846497011074306699
3268164 11 17822003186431996727
3286 77 18201998811728197272
4214541 1 18271806791906066777
474 4 15911607321335157890
4990 188 18410010996865330882
5104073 3 18411699842277491776
59755656 215 18186795843271371167
69090 78 18272366490311139470
7364860 26 18191875724030340420
7495541 125 18412823582348475162
9709674 26 18336828692441755203

> <PUBCHEM_SHAPE_MULTIPOLES>
366.2
10.3
1.93
1.1
3.18
0.36
-0.12
-3.21
-0.44
-0.37
0.15
0.22
0.22
1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.83

> <PUBCHEM_SHAPE_VOLUME>
209

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$