2998
 OpenBabel05082101303D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.9672   -0.4170   -1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7107    0.6126    0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798   -1.3201   -1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    0.9254    0.4151 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    1.6763    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    1.2940   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    0.6163   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    2.3851   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705   -0.6964    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    1.9830   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712   -1.7450    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    0.6888   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852   -3.0614    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -0.1273    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -0.4417    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658    0.2359    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037   -1.4115   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977   -0.0560    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356   -1.7036   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827   -1.0259   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379    1.5884    1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    2.6148   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226    1.8707    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    1.0568   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    0.3873   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132    0.4448   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    0.9933    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    3.3200   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559    2.5757    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830   -0.5161    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -1.1051    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    2.7896   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    1.8436   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9699   -1.9189   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019   -1.3782    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877   -3.7955    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -3.4732    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -2.9285    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    1.8812    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    0.2003    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626   -1.0241    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    0.9806    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -1.9494   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876   -2.4619   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460   -2.0136   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915    1.1348    2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8939    2.4110    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5238    2.0196    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 45  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2998

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.06
12 0.57
14 0.44
15 -0.14
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 0.08
21 0.28
3 -0.53
39 0.37
4 -0.73
42 0.15
43 0.15
44 0.15
45 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
6 15 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
6

>  <PUBCHEM_CONFORMER_ID>
00000BB600000014

>  <PUBCHEM_MMFF94_ENERGY>
37.1611

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
11809386 21 17916862556024081791
12107183 9 18341055133677277808
12236239 1 18342739641246087744
12596602 18 17632295718524763440
12760667 363 18260265214502565336
13533116 47 18409448094784284624
13911852 28 18335415721986026374
13914758 101 18409161109048002669
14251764 18 18341896329256142228
14565420 104 17914320532986944312
14787075 74 9655585101526041004
15183329 4 18334573572781874068
17857418 61 18341895203884695460
19489759 90 17632303410241757185
20511986 3 18130779075177347942
20554085 129 16486973938835339187
20567600 75 17675919906902062652
20621476 91 15410606046922709182
21279426 13 17822280233376760732
220451 1 18410863195955313724
2215653 11 17676483969399764682
2303208 19 16153429471371948984
23081809 10 18340493351844191068
23402539 116 18273218633724848221
23559900 14 17895477050394609088
23569943 247 18042396946345954890
3014063 24 18412537709415392030
34797466 226 15285652023000272222
4072396 5 17846786200081559748
4073 2 18120094133581110576
4325135 7 9223237329843765896
5104073 3 18130516347875420105
513202 73 17968935288922859828
531348 171 18408597055319459511
559249 180 18272652355113315007
59755656 520 17894916278332219451
6299153 45 18340493266018627033
67856867 119 18058168504222035384
9965369 4 18341895177598161001
9971528 1 18115022043139761268

>  <PUBCHEM_SHAPE_MULTIPOLES>
409.58
18.61
2.55
1.29
12.41
0.56
-0.12
7.67
-3.77
4.05
0.02
-1.46
-0.02
-3.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
811.121

>  <PUBCHEM_SHAPE_VOLUME>
244.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
