44360885
 OpenBabel05082101323D

 85 88  0  0  1  0  0  0  0  0999 V2000
   -3.6467   -2.3544    1.3650 S   0  3  1  0  0  0  0  0  0  0  0  0
   -4.1966   -4.2143    2.0038 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210    1.2140    1.6916 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -4.3301    0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.2002    2.1287 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8056   -6.3266    0.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281   -0.8670   -2.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    1.9455    0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    4.1219   -1.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164    1.0642    2.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106    0.0089    0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6014    1.7518    1.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0782   -1.1284   -0.3848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749    2.3856   -0.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -0.1690    1.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249   -2.8306   -0.4031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6842   -4.3147   -0.2958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0966   -1.8768   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218   -2.7973   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -5.1322    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -0.3924   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -5.0279   -1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -1.4925   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    0.5348   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    0.6175   -2.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016    1.2678    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8965    0.0811   -0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1024    2.3514    0.4783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1767   -0.1399    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0978    1.2504    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    3.6006   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221    3.2780    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    4.1576    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881    2.8258    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    1.3035    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    0.9262    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664    4.6049   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    4.6609   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639    5.2020   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    0.1981    1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5524    0.6373    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445    0.7356    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8952   -0.0890   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9347    0.5372   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8325   -1.4814   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9115   -0.2290   -1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8092   -2.2476   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8488   -1.6214   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -2.2199   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   -1.9608   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -3.1217   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   -3.5320   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962   -0.1100   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -0.2094   -2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045   -5.2385   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -5.9878   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -4.4461   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -3.8966    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0902   -1.7146    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.3338   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    1.4018   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    0.8301   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    1.1154    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1812    0.3020   -1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.6235    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9676   -0.4212    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7694   -0.9491   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7940    0.7649    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    4.0716    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264    3.3466    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    1.8445    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    0.2869   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9837    5.1909   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    4.7334   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    6.2112   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956    0.8248    2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557   -0.7248    1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197   -1.0712    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1601    0.9391    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6940    1.6792   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9953    1.6213   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0421   -1.9957    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7213    0.2585   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7625   -3.3319   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6098   -2.2181   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  1  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 30  1  0  0  0  0
  3 34  1  0  0  0  0
  4 58  1  0  0  0  0
  6 20  2  0  0  0  0
  7 23  2  0  0  0  0
  8 28  1  0  0  0  0
  8 35  1  0  0  0  0
  9 31  2  0  0  0  0
 10 35  2  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 41  2  0  0  0  0
 13 23  1  0  0  0  0
 13 27  1  0  0  0  0
 13 59  1  0  0  0  0
 14 30  2  0  0  0  0
 14 32  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 78  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 17  4  1  1  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 64  1  6  0  0  0
 28 31  1  0  0  0  0
 28 65  1  1  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 36  1  0  0  0  0
 36 40  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 39  2  0  0  0  0
 37 73  1  0  0  0  0
 38 39  1  0  0  0  0
 38 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 42 43  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 81  1  0  0  0  0
 45 47  2  0  0  0  0
 45 82  1  0  0  0  0
 46 48  2  0  0  0  0
 46 83  1  0  0  0  0
 47 48  1  0  0  0  0
 47 84  1  0  0  0  0
 48 85  1  0  0  0  0
M  CHG  2   1   1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
44360885

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
115
167
124
87
92
102
89
137
128
187
144
119
184
168
32
141
162
55
179
30
25
59
74
69
173
177
109
166
172
28
181
159
116
15
145
169
75
64
148
108
117
76
146
123
163
36
121
147
88
112
50
101
93
65
126
125
134
129
10
175
57
127
157
151
110
149
43
79
53
164
95
186
16
49
103
160
154
183
13
78
178
96
152
136
111
2
20
185
77
73
48
44
71
85
3
161
155
63
106
27
33
84
94
68
5
165
24
72
170
142
37
150
90
140
114
130
83
118
113
70
56
104
41
40
105
86
122
8
174
62
171
120
97
47
58
99
45
132
82
182
131
138
60
4
34
17
54
21
66
180
9
11
51
39
46
38
35
133
176
6
153
91
29
156
81
158
42
107
98
139
12
14
61
143
135
19
23
26
80
31
100
52
67
18
22
7

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 12 acceptor
1 13 donor
1 14 acceptor
1 15 donor
1 4 acceptor
1 4 donor
1 7 acceptor
1 9 acceptor
5 1 2 16 17 20 rings
5 3 14 30 32 34 rings
6 43 44 45 46 47 48 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
48

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
18

>  <PUBCHEM_CONFORMER_ID>
02A4E4B5000000A7

>  <PUBCHEM_MMFF94_ENERGY>
101.7437

>  <PUBCHEM_FEATURE_SELFOVERLAP>
60.901

>  <PUBCHEM_SHAPE_FINGERPRINT>
11103572 155 18410012097047443658
15064986 266 18410573964462955496
15392192 29 18410858788833597102
15444296 121 18335983151221169761
19611394 137 18201997738097936072
4017518 198 18271804592988657247
45377200 153 18413669102774920880
4625314 4 18412827993808000224

>  <PUBCHEM_SHAPE_MULTIPOLES>
931.6
33.23
7.95
1.84
155.43
4.08
-0.1
7.77
7.34
-18.64
0.53
-0.54
0.69
1.93

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1913.209

>  <PUBCHEM_SHAPE_VOLUME>
534.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
